CID 2801644

175278-56-5

Structural Information

Molecular Formula
C14H10N2O4S
SMILES
C1=CC=NC(=C1)SC2=C(C=C(C=C2)C=CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O4S/c17-14(18)7-5-10-4-6-12(11(9-10)16(19)20)21-13-3-1-2-8-15-13/h1-9H,(H,17,18)
InChIKey
NXEAFENRUYAQEV-UHFFFAOYSA-N
Compound name
3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

302.03613 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.043406 164.9
[M+Na]+ 325.025348 171.0
[M-H]- 301.028854 169.0
[M+NH4]+ 320.069953 176.9
[M+K]+ 340.999288 161.6
[M+H-H2O]+ 285.033390 161.1
[M+HCOO]- 347.034331 182.0
[M+CH3COO]- 361.049981 191.8
[M+Na-2H]- 323.010796 168.8
[M]+ 302.03558142 164.3
[M]- 302.03667858 164.3
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

No patent data available for this compound.