CID 214681

33695-02-2

Structural Information

Molecular Formula
C16H17NO2S
SMILES
CC1=CC=CC=C1C2=NC3=C(S2)CCCC3C(=O)OC
InChI
InChI=1S/C16H17NO2S/c1-10-6-3-4-7-11(10)15-17-14-12(16(18)19-2)8-5-9-13(14)20-15/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKey
PVNTUJQKZYGQQG-UHFFFAOYSA-N
Compound name
methyl 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 165.7
[M+Na]+ 310.08722 174.0
[M-H]- 286.09072 172.3
[M+NH4]+ 305.13182 183.8
[M+K]+ 326.06116 169.8
[M+H-H2O]+ 270.09526 158.9
[M+HCOO]- 332.09620 180.6
[M+CH3COO]- 346.11185 177.5
[M+Na-2H]- 308.07267 165.3
[M]+ 287.09745 168.0
[M]- 287.09855 168.0
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.