CID 62390068

1341053-80-2

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C(S2(=O)=O)C=CC(=C3)N
InChI
InChI=1S/C14H12N2O3S/c15-11-6-7-13-12(8-11)14(17)16(20(13,18)19)9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKey
JQXMZIKFARBGHD-UHFFFAOYSA-N
Compound name
5-amino-2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.064126 161.2
[M+Na]+ 311.046068 172.8
[M-H]- 287.049574 168.3
[M+NH4]+ 306.090673 180.7
[M+K]+ 327.020008 167.4
[M+H-H2O]+ 271.054110 154.9
[M+HCOO]- 333.055051 180.0
[M+CH3COO]- 347.070701 174.2
[M+Na-2H]- 309.031516 164.5
[M]+ 288.05630142 164.1
[M]- 288.05739858 164.1
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.