PubChemLite - 88709-74-4 (C25H31N5OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCSC1=C(C(C(=O)N1)(C2=CC=C(C=C2)N(C)C)C3=CN=CC=C3)C#N

InChI

InChI=1S/C25H31N5OS/c1-5-30(6-2)15-8-16-32-23-22(17-26)25(24(31)28-23,20-9-7-14-27-18-20)19-10-12-21(13-11-19)29(3)4/h7,9-14,18H,5-6,8,15-16H2,1-4H3,(H,28,31)

InChIKey

QEIILOYSXRDYNK-UHFFFAOYSA-N

Compound name

2-[3-(diethylamino)propylsulfanyl]-4-[4-(dimethylamino)phenyl]-5-oxo-4-pyridin-3-yl-1H-pyrrole-3-carbonitrile

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]+	450.23223	212.8
[M+Na]+	472.21417	220.1
[M-H]-	448.21767	218.6
[M+NH4]+	467.25877	221.8
[M+K]+	488.18811	213.0
[M+H-H2O]+	432.22221	195.9
[M+HCOO]-	494.22315	224.7
[M+CH3COO]-	508.23880	245.8
[M+Na-2H]-	470.19962	209.5
[M]+	449.22440	211.5
[M]-	449.22550	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.23223

212.8

[M+Na]+

472.21417

220.1

[M-H]-

448.21767

218.6

[M+NH4]+

467.25877

221.8

[M+K]+

488.18811

213.0

[M+H-H2O]+

432.22221

195.9

[M+HCOO]-

494.22315

224.7

[M+CH3COO]-

508.23880

245.8

[M+Na-2H]-

470.19962

209.5

[M]+

449.22440

211.5

[M]-

449.22550

211.5

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

88709-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe