CID 103961308

1565089-25-9

Structural Information

Molecular Formula
C12H18ClNS
SMILES
CC1(CC2=C(C(C1)(C)C)SC(=N2)CCl)C
InChI
InChI=1S/C12H18ClNS/c1-11(2)5-8-10(12(3,4)7-11)15-9(6-13)14-8/h5-7H2,1-4H3
InChIKey
YAFOYQWSVIMFBR-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08485 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09213 149.2
[M+Na]+ 266.07407 160.3
[M-H]- 242.07757 153.0
[M+NH4]+ 261.11867 174.6
[M+K]+ 282.04801 155.5
[M+H-H2O]+ 226.08211 145.7
[M+HCOO]- 288.08305 159.6
[M+CH3COO]- 302.09870 162.5
[M+Na-2H]- 264.05952 151.8
[M]+ 243.08430 153.5
[M]- 243.08540 153.5
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.