CID 13236200

88709-70-0

Structural Information

Molecular Formula
C22H25N5OS
SMILES
CN(C)CCSC1=C(C(C(=O)N1)(C2=CC=C(C=C2)N(C)C)C3=CN=CC=C3)C#N
InChI
InChI=1S/C22H25N5OS/c1-26(2)12-13-29-20-19(14-23)22(21(28)25-20,17-6-5-11-24-15-17)16-7-9-18(10-8-16)27(3)4/h5-11,15H,12-13H2,1-4H3,(H,25,28)
InChIKey
QMZCCPNJZJVAHV-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)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

4
Patents

407.17798 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.18526 202.4
[M+Na]+ 430.16720 211.0
[M-H]- 406.17070 208.8
[M+NH4]+ 425.21180 213.0
[M+K]+ 446.14114 204.4
[M+H-H2O]+ 390.17524 186.0
[M+HCOO]- 452.17618 215.2
[M+CH3COO]- 466.19183 238.1
[M+Na-2H]- 428.15265 200.3
[M]+ 407.17743 200.2
[M]- 407.17853 200.2
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