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]+ 279.96773 150.4
[M+Na]+ 301.94967 158.3
[M-H]- 277.95317 153.4
[M+NH4]+ 296.99427 165.8
[M+K]+ 317.92361 150.5
[M+H-H2O]+ 261.95771 150.7
[M+HCOO]- 323.95865 163.8
[M+CH3COO]- 337.97430 183.2
[M+Na-2H]- 299.93512 155.8
[M]+ 278.95990 153.5
[M]- 278.96100 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.