CID 393673

Nsc696049

Structural Information

Molecular Formula
C16H12N2O3S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(SC=C2)NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C16H12N2O3S2/c19-15(12-5-4-9-17-11-12)18-16-14(8-10-22-16)23(20,21)13-6-2-1-3-7-13/h1-11H,(H,18,19)
InChIKey
DDRYQSIZMLQTKY-UHFFFAOYSA-N
Compound name
N-[3-(benzenesulfonyl)thiophen-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.02893 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03621 178.3
[M+Na]+ 367.01815 186.9
[M-H]- 343.02165 187.1
[M+NH4]+ 362.06275 192.0
[M+K]+ 382.99209 180.6
[M+H-H2O]+ 327.02619 170.8
[M+HCOO]- 389.02713 192.3
[M+CH3COO]- 403.04278 205.0
[M+Na-2H]- 365.00360 180.7
[M]+ 344.02838 180.8
[M]- 344.02948 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.