CID 121552454

2-[4-(chlorosulfonyl)-3-nitrophenyl]acetic acid

Structural Information

Molecular Formula
C8H6ClNO6S
SMILES
C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO6S/c9-17(15,16)7-2-1-5(4-8(11)12)3-6(7)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
LVKSGTAPWYWVLP-UHFFFAOYSA-N
Compound name
2-(4-chlorosulfonyl-3-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.96045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.967726 150.4
[M+Na]+ 301.949668 158.3
[M-H]- 277.953174 153.4
[M+NH4]+ 296.994273 165.8
[M+K]+ 317.923608 150.5
[M+H-H2O]+ 261.957710 150.7
[M+HCOO]- 323.958651 163.8
[M+CH3COO]- 337.974301 183.2
[M+Na-2H]- 299.935116 155.8
[M]+ 278.95990142 153.5
[M]- 278.96099858 153.5
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.