CID 109720

1,3-benzenedisulfonic acid, 4-amino-5-methyl-

Structural Information

Molecular Formula
C7H9NO6S2
SMILES
CC1=CC(=CC(=C1N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C7H9NO6S2/c1-4-2-5(15(9,10)11)3-6(7(4)8)16(12,13)14/h2-3H,8H2,1H3,(H,9,10,11)(H,12,13,14)
InChIKey
KKBQCLVIBFUKGQ-UHFFFAOYSA-N
Compound name
4-amino-5-methylbenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

268
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

No literature data available for this compound.

Patent stripe

patents stripe