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 187.9
[M+Na]+ 373.10934 198.9
[M-H]- 349.11284 193.9
[M+NH4]+ 368.15394 200.7
[M+K]+ 389.08328 191.4
[M+H-H2O]+ 333.11738 172.5
[M+HCOO]- 395.11832 200.6
[M+CH3COO]- 409.13397 196.6
[M+Na-2H]- 371.09479 186.9
[M]+ 350.11957 184.6
[M]- 350.12067 184.6
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