CID 2739787

Oprea1_711220

Structural Information

Molecular Formula
C11H7NO4S2
SMILES
C1=CSC(=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H7NO4S2/c13-11(14)8-6-7(12(15)16)3-4-9(8)18-10-2-1-5-17-10/h1-6H,(H,13,14)
InChIKey
PBQGICMIRXZYKM-UHFFFAOYSA-N
Compound name
5-nitro-2-thiophen-2-ylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

280.98166 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.988936 158.5
[M+Na]+ 303.970878 165.5
[M-H]- 279.974384 164.2
[M+NH4]+ 299.015483 174.8
[M+K]+ 319.944818 156.4
[M+H-H2O]+ 263.978920 156.7
[M+HCOO]- 325.979861 172.7
[M+CH3COO]- 339.995511 186.3
[M+Na-2H]- 301.956326 159.9
[M]+ 280.98111142 158.6
[M]- 280.98220858 158.6
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

patents stripe