CID 13236194

88709-63-1

Structural Information

Molecular Formula
C24H29N5OS
SMILES
CCN(CC)CCSC1=C(C(C(=O)N1)(C2=CC=C(C=C2)N(C)C)C3=CN=CC=C3)C#N
InChI
InChI=1S/C24H29N5OS/c1-5-29(6-2)14-15-31-22-21(16-25)24(23(30)27-22,19-8-7-13-26-17-19)18-9-11-20(12-10-18)28(3)4/h7-13,17H,5-6,14-15H2,1-4H3,(H,27,30)
InChIKey
XNECAYZYJZMODN-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethylsulfanyl]-4-[4-(dimethylamino)phenyl]-5-oxo-4-pyridin-3-yl-1H-pyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

435.2093 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.21658 209.3
[M+Na]+ 458.19852 217.1
[M-H]- 434.20202 215.3
[M+NH4]+ 453.24312 218.9
[M+K]+ 474.17246 210.2
[M+H-H2O]+ 418.20656 192.6
[M+HCOO]- 480.20750 221.6
[M+CH3COO]- 494.22315 243.3
[M+Na-2H]- 456.18397 206.4
[M]+ 435.20875 207.8
[M]- 435.20985 207.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe