CID 3018017

Einecs 301-293-0

Structural Information

Molecular Formula
C14H12N2O3S2
SMILES
CC1=CC2=C(C(=C1)S(=O)(=O)O)N=C(S2)C3=CC=C(C=C3)N
InChI
InChI=1S/C14H12N2O3S2/c1-8-6-11-13(12(7-8)21(17,18)19)16-14(20-11)9-2-4-10(15)5-3-9/h2-7H,15H2,1H3,(H,17,18,19)
InChIKey
NPYSNNCMCGRRNW-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 169.8
[M+Na]+ 343.01815 181.9
[M-H]- 319.02165 175.6
[M+NH4]+ 338.06275 185.8
[M+K]+ 358.99209 174.9
[M+H-H2O]+ 303.02619 164.2
[M+HCOO]- 365.02713 182.7
[M+CH3COO]- 379.04278 181.6
[M+Na-2H]- 341.00360 172.7
[M]+ 320.02838 174.4
[M]- 320.02948 174.4
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

patents stripe