CID 43303901

2-[4-(chloromethyl)phenyl]-5-methyl-1,3-benzothiazole

Structural Information

Molecular Formula
C15H12ClNS
SMILES
CC1=CC2=C(C=C1)SC(=N2)C3=CC=C(C=C3)CCl
InChI
InChI=1S/C15H12ClNS/c1-10-2-7-14-13(8-10)17-15(18-14)12-5-3-11(9-16)4-6-12/h2-8H,9H2,1H3
InChIKey
YAPJKMGSXVDYII-UHFFFAOYSA-N
Compound name
2-[4-(chloromethyl)phenyl]-5-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.0379 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.04518 158.6
[M+Na]+ 296.02712 171.6
[M-H]- 272.03062 166.2
[M+NH4]+ 291.07172 178.7
[M+K]+ 312.00106 164.4
[M+H-H2O]+ 256.03516 152.5
[M+HCOO]- 318.03610 173.9
[M+CH3COO]- 332.05175 172.4
[M+Na-2H]- 294.01257 161.7
[M]+ 273.03735 165.3
[M]- 273.03845 165.3
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.