CID 111690

68892-04-6

Structural Information

Molecular Formula
C12H7Cl2NO6S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)S(=O)(=O)O
InChI
InChI=1S/C12H7Cl2NO6S/c13-7-1-3-10(9(5-7)15(16)17)21-11-4-2-8(14)6-12(11)22(18,19)20/h1-6H,(H,18,19,20)
InChIKey
DKAGODCVNALFNQ-UHFFFAOYSA-N
Compound name
5-chloro-2-(4-chloro-2-nitrophenoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

362.9371 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.94438 170.4
[M+Na]+ 385.92632 179.1
[M-H]- 361.92982 176.3
[M+NH4]+ 380.97092 183.1
[M+K]+ 401.90026 169.9
[M+H-H2O]+ 345.93436 170.3
[M+HCOO]- 407.93530 179.7
[M+CH3COO]- 421.95095 198.3
[M+Na-2H]- 383.91177 175.6
[M]+ 362.93655 175.9
[M]- 362.93765 175.9
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