CID 142078

Isothiazole,4-(phenylmethyl)-

Structural Information

Molecular Formula
C10H9NS
SMILES
C1=CC=C(C=C1)CC2=CSN=C2
InChI
InChI=1S/C10H9NS/c1-2-4-9(5-3-1)6-10-7-11-12-8-10/h1-5,7-8H,6H2
InChIKey
YEPBKWKFFVWMDX-UHFFFAOYSA-N
Compound name
4-benzyl-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

175.04558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.052856 134.3
[M+Na]+ 198.034798 143.7
[M-H]- 174.038304 140.4
[M+NH4]+ 193.079403 155.7
[M+K]+ 214.008738 140.3
[M+H-H2O]+ 158.042840 127.8
[M+HCOO]- 220.043781 154.8
[M+CH3COO]- 234.059431 148.6
[M+Na-2H]- 196.020246 138.6
[M]+ 175.04503142 135.9
[M]- 175.04612858 135.9
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