CID 79955

5855-98-1

Structural Information

Molecular Formula
C14H12N2O6S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H12N2O6S3/c1-7-2-5-10-12(13(7)25(20,21)22)23-14(16-10)8-3-4-9(15)11(6-8)24(17,18)19/h2-6H,15H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKey
ANZCWTMNWQPOQI-UHFFFAOYSA-N
Compound name
2-(4-amino-3-sulfophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

64
Patents

399.98575 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe