CID 174223

130-17-6

Structural Information

Molecular Formula
C14H12N2O3S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O
InChI
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
InChIKey
KGZUHYIHYBDNLC-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

387
Patents

320.02893 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03621 169.5
[M+Na]+ 343.01815 182.3
[M+NH4]+ 338.06275 177.2
[M+K]+ 358.99209 174.6
[M-H]- 319.02165 172.7
[M+Na-2H]- 341.00360 175.7
[M]+ 320.02838 173.2
[M]- 320.02948 173.2
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