381169-80-8 (C21H18N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC=C)NCC4=CC=CO4)C=C1

InChI

InChI=1S/C21H18N4O3S2/c1-3-8-24-20(27)16(30-21(24)29)10-15-18(22-11-14-5-4-9-28-14)23-17-7-6-13(2)12-25(17)19(15)26/h3-7,9-10,12,22H,1,8,11H2,2H3/b16-10-

InChIKey

WILJQVMHIMLHOE-YBEGLDIGSA-N

Compound name

(5Z)-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	439.089306	204.6
[M+Na]+	461.071248	217.2
[M-H]-	437.074754	213.6
[M+NH4]+	456.115853	215.0
[M+K]+	477.045188	209.0
[M+H-H2O]+	421.079290	198.2
[M+HCOO]-	483.080231	216.0
[M+CH3COO]-	497.095881	214.4
[M+Na-2H]-	459.056696	200.2
[M]+	438.08148142	211.1
[M]-	438.08257858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.089306

204.6

[M+Na]+

461.071248

217.2

[M-H]-

437.074754

213.6

[M+NH4]+

456.115853

215.0

[M+K]+

477.045188

209.0

[M+H-H2O]+

421.079290

198.2

[M+HCOO]-

483.080231

216.0

[M+CH3COO]-

497.095881

214.4

[M+Na-2H]-

459.056696

200.2

[M]+

438.08148142

211.1

[M]-

438.08257858

211.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

381169-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe