CID 66527

83-83-0

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

437
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 183.7
[M+Na]+ 395.03420 192.2
[M+NH4]+ 390.07880 187.5
[M+K]+ 411.00814 186.9
[M-H]- 371.03770 184.0
[M+Na-2H]- 393.01965 186.7
[M]+ 372.04443 185.6
[M]- 372.04553 185.6
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