CID 12917739

77528-46-2

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CCOC(=O)C1CCCC2=C1N=CS2
InChI
InChI=1S/C10H13NO2S/c1-2-13-10(12)7-4-3-5-8-9(7)11-6-14-8/h6-7H,2-5H2,1H3
InChIKey
CZWCQRFMTZHZLB-UHFFFAOYSA-N
Compound name
ethyl 4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

211.0667 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.073976 145.4
[M+Na]+ 234.055918 153.1
[M-H]- 210.059424 148.5
[M+NH4]+ 229.100523 166.4
[M+K]+ 250.029858 151.0
[M+H-H2O]+ 194.063960 139.7
[M+HCOO]- 256.064901 160.8
[M+CH3COO]- 270.080551 183.3
[M+Na-2H]- 232.041366 146.9
[M]+ 211.06615142 147.4
[M]- 211.06724858 147.4
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

patents stripe