CID 16205558

2-(3-aminopropyl)-1,2-benzisothiazol-3(2h)-one

Structural Information

Molecular Formula
C10H12N2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)CCCN
InChI
InChI=1S/C10H12N2OS/c11-6-3-7-12-10(13)8-4-1-2-5-9(8)14-12/h1-2,4-5H,3,6-7,11H2
InChIKey
UORBMPNLYIVOCG-UHFFFAOYSA-N
Compound name
2-(3-aminopropyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

208.06703 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.074306 141.4
[M+Na]+ 231.056248 152.6
[M-H]- 207.059754 145.3
[M+NH4]+ 226.100853 162.7
[M+K]+ 247.030188 148.2
[M+H-H2O]+ 191.064290 135.5
[M+HCOO]- 253.065231 162.2
[M+CH3COO]- 267.080881 185.5
[M+Na-2H]- 229.041696 145.7
[M]+ 208.06648142 145.5
[M]- 208.06757858 145.5
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