CID 56842019

Einecs 250-467-1

Structural Information

Molecular Formula
C14H14ClNO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2(CC(=CC=C2C(=O)O)Cl)N
InChI
InChI=1S/C14H14ClNO4S/c1-9-2-5-11(6-3-9)21(19,20)14(16)8-10(15)4-7-12(14)13(17)18/h2-7H,8,16H2,1H3,(H,17,18)
InChIKey
OFGFTNVKYTYAOH-UHFFFAOYSA-N
Compound name
6-amino-4-chloro-6-(4-methylphenyl)sulfonylcyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0332 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04048 167.9
[M+Na]+ 350.02242 176.8
[M-H]- 326.02592 173.5
[M+NH4]+ 345.06702 184.0
[M+K]+ 365.99636 171.3
[M+H-H2O]+ 310.03046 163.3
[M+HCOO]- 372.03140 178.9
[M+CH3COO]- 386.04705 202.1
[M+Na-2H]- 348.00787 170.7
[M]+ 327.03265 170.6
[M]- 327.03375 170.6
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.