CID 13236202

88709-72-2

Structural Information

Molecular Formula
C19H18N4OS
SMILES
CN(C)C1=CC=C(C=C1)C2(C(=C(NC2=O)SC)C#N)C3=CN=CC=C3
InChI
InChI=1S/C19H18N4OS/c1-23(2)15-8-6-13(7-9-15)19(14-5-4-10-21-12-14)16(11-20)17(25-3)22-18(19)24/h4-10,12H,1-3H3,(H,22,24)
InChIKey
FMPKVQVDCOMGHS-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-2-methylsulfanyl-5-oxo-4-pyridin-3-yl-1H-pyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

350.12012 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12740 175.8
[M+Na]+ 373.10934 188.3
[M+NH4]+ 368.15394 181.0
[M+K]+ 389.08328 176.6
[M-H]- 349.11284 173.3
[M+Na-2H]- 371.09479 182.5
[M]+ 350.11957 176.6
[M]- 350.12067 176.6
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