CID 6480667

2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid

Structural Information

Molecular Formula
C15H12N2O6S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC(C[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O6S/c18-15(19)12-3-1-2-4-13(12)24-14(9-16(20)21)10-5-7-11(8-6-10)17(22)23/h1-8,14H,9H2,(H,18,19)
InChIKey
PAQJRZRZHOOAGO-UHFFFAOYSA-N
Compound name
2-[2-nitro-1-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04888 176.7
[M+Na]+ 371.03082 178.9
[M-H]- 347.03432 181.2
[M+NH4]+ 366.07542 186.1
[M+K]+ 387.00476 167.0
[M+H-H2O]+ 331.03886 176.9
[M+HCOO]- 393.03980 193.4
[M+CH3COO]- 407.05545 196.4
[M+Na-2H]- 369.01627 180.5
[M]+ 348.04105 173.8
[M]- 348.04215 173.8
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.