CID 76030

3-methylbenzothiazole-2(3h)-selone

Structural Information

Molecular Formula
C8H7NSSe
SMILES
CN1C2=CC=CC=C2SC1=[Se]
InChI
InChI=1S/C8H7NSSe/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3
InChIKey
VBKDUIRAXCKPOA-UHFFFAOYSA-N
Compound name
3-methyl-1,3-benzothiazole-2-selone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

228.94644 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.95372 141.0
[M+Na]+ 251.93566 153.4
[M-H]- 227.93916 145.3
[M+NH4]+ 246.98026 164.3
[M+K]+ 267.90960 149.0
[M+H-H2O]+ 211.94370 135.3
[M+HCOO]- 273.94464 160.9
[M+CH3COO]- 287.96029 155.7
[M+Na-2H]- 249.92111 144.8
[M]+ 228.94589 145.1
[M]- 228.94699 145.1
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