CID 66527

[1,1'-biphenyl]-2,2'-disulfonic acid, 4,4'-diamino-5,5'-dimethyl-

Structural Information

Molecular Formula
C14H16N2O6S2
SMILES
CC1=CC(=C(C=C1N)S(=O)(=O)O)C2=C(C=C(C(=C2)C)N)S(=O)(=O)O
InChI
InChI=1S/C14H16N2O6S2/c1-7-3-9(13(5-11(7)15)23(17,18)19)10-4-8(2)12(16)6-14(10)24(20,21)22/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKey
PHICKPBIPXXFIP-UHFFFAOYSA-N
Compound name
5-amino-2-(4-amino-5-methyl-2-sulfophenyl)-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

442
Patents

372.04498 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05226 180.5
[M+Na]+ 395.03420 188.5
[M-H]- 371.03770 183.5
[M+NH4]+ 390.07880 190.5
[M+K]+ 411.00814 182.0
[M+H-H2O]+ 355.04224 173.4
[M+HCOO]- 417.04318 189.7
[M+CH3COO]- 431.05883 213.4
[M+Na-2H]- 393.01965 181.8
[M]+ 372.04443 181.9
[M]- 372.04553 181.9
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