CID 6480673

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

Structural Information

Molecular Formula
C16H14N2O6S
SMILES
CC(C(C1=CC=C(C=C1)[N+](=O)[O-])SC2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O6S/c1-10(17(21)22)15(11-6-8-12(9-7-11)18(23)24)25-14-5-3-2-4-13(14)16(19)20/h2-10,15H,1H3,(H,19,20)
InChIKey
RPPLFMLALBADJJ-UHFFFAOYSA-N
Compound name
2-[2-nitro-1-(4-nitrophenyl)propyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.05725 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06453 180.2
[M+Na]+ 385.04647 181.6
[M-H]- 361.04997 184.5
[M+NH4]+ 380.09107 188.9
[M+K]+ 401.02041 170.1
[M+H-H2O]+ 345.05451 180.4
[M+HCOO]- 407.05545 195.6
[M+CH3COO]- 421.07110 199.9
[M+Na-2H]- 383.03192 182.6
[M]+ 362.05670 177.1
[M]- 362.05780 177.1
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.