CID 366583

Nsc635209

Structural Information

Molecular Formula
C14H10N2O8S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O8S/c17-14(18)9-1-2-10(13(7-9)16(21)22)8-25(23,24)12-5-3-11(4-6-12)15(19)20/h1-7H,8H2,(H,17,18)
InChIKey
QWPVRAYCNKUIMJ-UHFFFAOYSA-N
Compound name
3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.01578 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.02306 177.2
[M+Na]+ 389.00500 180.9
[M-H]- 365.00850 182.4
[M+NH4]+ 384.04960 185.9
[M+K]+ 404.97894 169.3
[M+H-H2O]+ 349.01304 177.7
[M+HCOO]- 411.01398 194.3
[M+CH3COO]- 425.02963 196.3
[M+Na-2H]- 386.99045 184.7
[M]+ 366.01523 175.4
[M]- 366.01633 175.4
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.