CID 121553527

1909348-03-3

Structural Information

Molecular Formula
C9H12N2O2S
SMILES
COC(=O)C1CCC2=C(C1)N=C(S2)N
InChI
InChI=1S/C9H12N2O2S/c1-13-8(12)5-2-3-7-6(4-5)11-9(10)14-7/h5H,2-4H2,1H3,(H2,10,11)
InChIKey
FSQGWGDUPYAXNO-UHFFFAOYSA-N
Compound name
methyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.06195 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.069226 144.2
[M+Na]+ 235.051168 152.1
[M-H]- 211.054674 147.0
[M+NH4]+ 230.095773 164.7
[M+K]+ 251.025108 149.7
[M+H-H2O]+ 195.059210 138.4
[M+HCOO]- 257.060151 160.0
[M+CH3COO]- 271.075801 185.7
[M+Na-2H]- 233.036616 145.3
[M]+ 212.06140142 144.4
[M]- 212.06249858 144.4
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

No patent data available for this compound.