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]+ 213.06923 144.2
[M+Na]+ 235.05117 152.1
[M-H]- 211.05467 147.0
[M+NH4]+ 230.09577 164.7
[M+K]+ 251.02511 149.7
[M+H-H2O]+ 195.05921 138.4
[M+HCOO]- 257.06015 160.0
[M+CH3COO]- 271.07580 185.7
[M+Na-2H]- 233.03662 145.3
[M]+ 212.06140 144.4
[M]- 212.06250 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.