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]+ 303.04341 164.9
[M+Na]+ 325.02535 171.0
[M-H]- 301.02885 169.0
[M+NH4]+ 320.06995 176.9
[M+K]+ 340.99929 161.6
[M+H-H2O]+ 285.03339 161.1
[M+HCOO]- 347.03433 182.0
[M+CH3COO]- 361.04998 191.8
[M+Na-2H]- 323.01080 168.8
[M]+ 302.03558 164.3
[M]- 302.03668 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

patents stripe