CID 106232

4,7-benzothiazoledisulfonic acid, 2-(4-aminophenyl)-6-methyl-

Structural Information

Molecular Formula
C14H12N2O6S3
SMILES
CC1=CC(=C2C(=C1S(=O)(=O)O)SC(=N2)C3=CC=C(C=C3)N)S(=O)(=O)O
InChI
InChI=1S/C14H12N2O6S3/c1-7-6-10(24(17,18)19)11-12(13(7)25(20,21)22)23-14(16-11)8-2-4-9(15)5-3-8/h2-6H,15H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKey
KRKQLIVPQZLAKY-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-4,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.98575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.99303 189.0
[M+Na]+ 422.97497 199.5
[M-H]- 398.97847 192.0
[M+NH4]+ 418.01957 200.1
[M+K]+ 438.94891 191.5
[M+H-H2O]+ 382.98301 184.2
[M+HCOO]- 444.98395 193.8
[M+CH3COO]- 458.99960 211.9
[M+Na-2H]- 420.96042 193.6
[M]+ 399.98520 193.4
[M]- 399.98630 193.4
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

No patent data available for this compound.