CID 374917

Nsc653502

Structural Information

Molecular Formula
C10H9NOS2
SMILES
C1C(S1)CN2C3=CC=CC=C3SC2=O
InChI
InChI=1S/C10H9NOS2/c12-10-11(5-7-6-13-7)8-3-1-2-4-9(8)14-10/h1-4,7H,5-6H2
InChIKey
DICUZNMOOWBTLR-UHFFFAOYSA-N
Compound name
3-(thiiran-2-ylmethyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.01256 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.01984 138.6
[M+Na]+ 246.00178 152.3
[M-H]- 222.00528 146.3
[M+NH4]+ 241.04638 155.0
[M+K]+ 261.97572 146.7
[M+H-H2O]+ 206.00982 133.0
[M+HCOO]- 268.01076 154.1
[M+CH3COO]- 282.02641 152.6
[M+Na-2H]- 243.98723 141.7
[M]+ 223.01201 146.0
[M]- 223.01311 146.0
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

No patent data available for this compound.