PubChemLite - 1-allyl-3-[methyl(oxo)[?]yl]thiourea (C22H22N2O2S)

Structural Information

Molecular Formula

SMILES

CC1CCC2=C3C1C(=O)C4=C(C=CC(=C4)NC(=S)NCC=C)OC3=CC=C2

InChI

InChI=1S/C22H22N2O2S/c1-3-11-23-22(27)24-15-9-10-17-16(12-15)21(25)19-13(2)7-8-14-5-4-6-18(26-17)20(14)19/h3-6,9-10,12-13,19H,1,7-8,11H2,2H3,(H2,23,24,27)

InChIKey

WNWSCHRQTMDYFW-UHFFFAOYSA-N

Compound name

1-(11-methyl-9-oxo-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,14(18),15-hexaen-6-yl)-3-prop-2-enylthiourea

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]+	379.14748	190.2
[M+Na]+	401.12942	194.9
[M-H]-	377.13292	196.4
[M+NH4]+	396.17402	203.5
[M+K]+	417.10336	194.2
[M+H-H2O]+	361.13746	184.5
[M+HCOO]-	423.13840	201.1
[M+CH3COO]-	437.15405	198.5
[M+Na-2H]-	399.11487	193.2
[M]+	378.13965	188.9
[M]-	378.14075	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.14748

190.2

[M+Na]+

401.12942

194.9

[M-H]-

377.13292

196.4

[M+NH4]+

396.17402

203.5

[M+K]+

417.10336

194.2

[M+H-H2O]+

361.13746

184.5

[M+HCOO]-

423.13840

201.1

[M+CH3COO]-

437.15405

198.5

[M+Na-2H]-

399.11487

193.2

[M]+

378.13965

188.9

[M]-

378.14075

188.9

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

1-allyl-3-[methyl(oxo)[?]yl]thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe