CID 366596

Nsc635222

Structural Information

Molecular Formula
C14H10N2O7S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O7S/c17-14(18)9-1-2-10(13(7-9)16(21)22)8-24(23)12-5-3-11(4-6-12)15(19)20/h1-7H,8H2,(H,17,18)
InChIKey
FZJVADOXZSFHFS-UHFFFAOYSA-N
Compound name
3-nitro-4-[(4-nitrophenyl)sulfinylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.02087 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02815 174.7
[M+Na]+ 373.01009 178.0
[M-H]- 349.01359 179.7
[M+NH4]+ 368.05469 184.1
[M+K]+ 388.98403 166.3
[M+H-H2O]+ 333.01813 175.0
[M+HCOO]- 395.01907 192.0
[M+CH3COO]- 409.03472 195.7
[M+Na-2H]- 370.99554 178.8
[M]+ 350.02032 172.4
[M]- 350.02142 172.4
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.