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 190.7
[M+Na]+ 430.16720 201.6
[M+NH4]+ 425.21180 195.2
[M+K]+ 446.14114 190.1
[M-H]- 406.17070 188.5
[M+Na-2H]- 428.15265 196.9
[M]+ 407.17743 191.3
[M]- 407.17853 191.3
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