CID 3009108

2-(3-hydroxypropyl)-1,2-benzothiazol-3-one

Structural Information

Molecular Formula
C10H11NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)CCCO
InChI
InChI=1S/C10H11NO2S/c12-7-3-6-11-10(13)8-4-1-2-5-9(8)14-11/h1-2,4-5,12H,3,6-7H2
InChIKey
GYDJTNCCZUDVGP-UHFFFAOYSA-N
Compound name
2-(3-hydroxypropyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

209.05106 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05834 141.2
[M+Na]+ 232.04028 152.7
[M-H]- 208.04378 144.3
[M+NH4]+ 227.08488 162.3
[M+K]+ 248.01422 148.5
[M+H-H2O]+ 192.04832 135.9
[M+HCOO]- 254.04926 160.4
[M+CH3COO]- 268.06491 180.8
[M+Na-2H]- 230.02573 145.5
[M]+ 209.05051 146.6
[M]- 209.05161 146.6
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