CID 9942345

2-chloro-4h,5h,6h,7h,8h-cyclohepta[d][1,3]thiazole

Structural Information

Molecular Formula
C8H10ClNS
SMILES
C1CCC2=C(CC1)SC(=N2)Cl
InChI
InChI=1S/C8H10ClNS/c9-8-10-6-4-2-1-3-5-7(6)11-8/h1-5H2
InChIKey
KAEIHGMOPYMKAZ-UHFFFAOYSA-N
Compound name
2-chloro-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.02225 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.029526 135.7
[M+Na]+ 210.011468 143.5
[M-H]- 186.014974 139.8
[M+NH4]+ 205.056073 157.1
[M+K]+ 225.985408 143.2
[M+H-H2O]+ 170.019510 130.5
[M+HCOO]- 232.020451 147.0
[M+CH3COO]- 246.036101 148.3
[M+Na-2H]- 207.996916 138.0
[M]+ 187.02170142 133.5
[M]- 187.02279858 133.5
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

No patent data available for this compound.