CID 12686067

Ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

Structural Information

Molecular Formula
C10H14N2O2S
SMILES
CCOC(=O)C1CCCC2=C1N=C(S2)N
InChI
InChI=1S/C10H14N2O2S/c1-2-14-9(13)6-4-3-5-7-8(6)12-10(11)15-7/h6H,2-5H2,1H3,(H2,11,12)
InChIKey
NNEBHSVVRNIDMV-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

226.0776 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08488 148.6
[M+Na]+ 249.06682 156.1
[M-H]- 225.07032 151.3
[M+NH4]+ 244.11142 168.6
[M+K]+ 265.04076 153.5
[M+H-H2O]+ 209.07486 142.7
[M+HCOO]- 271.07580 164.2
[M+CH3COO]- 285.09145 188.7
[M+Na-2H]- 247.05227 149.2
[M]+ 226.07705 149.2
[M]- 226.07815 149.2
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