CID 67129

121-04-0

Structural Information

Molecular Formula
C7H8O6S2
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C7H8O6S2/c1-5-2-3-6(14(8,9)10)4-7(5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)
InChIKey
LTYBYSFEGHYUDB-UHFFFAOYSA-N
Compound name
4-methylbenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

656
Patents

251.97623 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98351 148.9
[M+Na]+ 274.96545 157.9
[M-H]- 250.96895 150.1
[M+NH4]+ 270.01005 164.8
[M+K]+ 290.93939 153.4
[M+H-H2O]+ 234.97349 143.9
[M+HCOO]- 296.97443 158.7
[M+CH3COO]- 310.99008 181.5
[M+Na-2H]- 272.95090 152.9
[M]+ 251.97568 152.3
[M]- 251.97678 152.3
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