CID 21816152

3192-05-0

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1=CC=C2C(=C1)C=CS(=O)(=O)N2
InChI
InChI=1S/C8H7NO2S/c10-12(11)6-5-7-3-1-2-4-8(7)9-12/h1-6,9H
InChIKey
KXZRDIYVQYBECM-UHFFFAOYSA-N
Compound name
1H-2lambda6,1-benzothiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

181.01974 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.027016 131.6
[M+Na]+ 204.008958 142.1
[M-H]- 180.012464 134.1
[M+NH4]+ 199.053563 153.3
[M+K]+ 219.982898 138.0
[M+H-H2O]+ 164.017000 126.4
[M+HCOO]- 226.017941 147.9
[M+CH3COO]- 240.033591 145.2
[M+Na-2H]- 201.994406 139.8
[M]+ 181.01919142 131.9
[M]- 181.02028858 131.9
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