CID 4738386

4-(chlorosulfonyl)-3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

264.9448 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.95208 146.7
[M+Na]+ 287.93402 158.2
[M+NH4]+ 282.97862 152.6
[M+K]+ 303.90796 156.0
[M-H]- 263.93752 146.6
[M+Na-2H]- 285.91947 150.6
[M]+ 264.94425 148.7
[M]- 264.94535 148.7
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

patents stripe