CID 86085341

3-(chlorosulfonyl)-4-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4ClNO6S
SMILES
C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClNO6S/c8-16(14,15)6-3-4(7(10)11)1-2-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey
UPBCHHVCBIGZJB-UHFFFAOYSA-N
Compound name
3-chlorosulfonyl-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.9448 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.95208 145.7
[M+Na]+ 287.93402 154.0
[M-H]- 263.93752 148.9
[M+NH4]+ 282.97862 161.7
[M+K]+ 303.90796 146.5
[M+H-H2O]+ 247.94206 146.2
[M+HCOO]- 309.94300 159.4
[M+CH3COO]- 323.95865 180.2
[M+Na-2H]- 285.91947 151.6
[M]+ 264.94425 148.4
[M]- 264.94535 148.4
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.