CID 392135

Nsc692015

Structural Information

Molecular Formula
C14H9ClN4OS
SMILES
CSC1=C(C(=O)N(C(=C1C#N)N)C2=CC=C(C=C2)Cl)C#N
InChI
InChI=1S/C14H9ClN4OS/c1-21-12-10(6-16)13(18)19(14(20)11(12)7-17)9-4-2-8(15)3-5-9/h2-5H,18H2,1H3
InChIKey
WIQVVTPNRQBGKC-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-4-methylsulfanyl-6-oxopyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.01855 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02583 182.0
[M+Na]+ 339.00777 194.5
[M-H]- 315.01127 186.6
[M+NH4]+ 334.05237 191.7
[M+K]+ 354.98171 188.6
[M+H-H2O]+ 299.01581 166.7
[M+HCOO]- 361.01675 187.7
[M+CH3COO]- 375.03240 188.4
[M+Na-2H]- 336.99322 179.8
[M]+ 316.01800 176.6
[M]- 316.01910 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

No patent data available for this compound.