CID 366606

Nsc635232

Structural Information

Molecular Formula
C14H10N2O6S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SCC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O6S/c17-14(18)9-1-2-10(13(7-9)16(21)22)8-23-12-5-3-11(4-6-12)15(19)20/h1-7H,8H2,(H,17,18)
InChIKey
UCLKJFRACRHWPF-UHFFFAOYSA-N
Compound name
3-nitro-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.02597 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.03325 172.8
[M+Na]+ 357.01519 176.5
[M-H]- 333.01869 177.8
[M+NH4]+ 352.05979 183.1
[M+K]+ 372.98913 164.2
[M+H-H2O]+ 317.02323 173.1
[M+HCOO]- 379.02417 190.7
[M+CH3COO]- 393.03982 194.0
[M+Na-2H]- 355.00064 177.4
[M]+ 334.02542 170.5
[M]- 334.02652 170.5
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.