CID 117824

26585-57-9

Structural Information

Molecular Formula
C7H9NO6S2
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C7H9NO6S2/c1-4-2-7(16(12,13)14)5(8)3-6(4)15(9,10)11/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKey
YYRVBCBZQPTVEO-UHFFFAOYSA-N
Compound name
2-amino-5-methylbenzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

266.98712 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.99440 152.3
[M+Na]+ 289.97634 160.9
[M-H]- 265.97984 152.8
[M+NH4]+ 285.02094 167.0
[M+K]+ 305.95028 155.8
[M+H-H2O]+ 249.98438 146.9
[M+HCOO]- 311.98532 162.1
[M+CH3COO]- 326.00097 187.5
[M+Na-2H]- 287.96179 155.5
[M]+ 266.98657 154.2
[M]- 266.98767 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe