CID 122163467

1909294-18-3

Structural Information

Molecular Formula
C13H18N2O3S
SMILES
CC(C)(C)OC(=O)N[C@H]1CCC2=C(C1)SC(=N2)C=O
InChI
InChI=1S/C13H18N2O3S/c1-13(2,3)18-12(17)14-8-4-5-9-10(6-8)19-11(7-16)15-9/h7-8H,4-6H2,1-3H3,(H,14,17)/t8-/m0/s1
InChIKey
OHCJVPLSIIRYCU-QMMMGPOBSA-N
Compound name
tert-butyl N-[(6S)-2-formyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.10382 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11110 165.6
[M+Na]+ 305.09304 172.3
[M-H]- 281.09654 168.5
[M+NH4]+ 300.13764 183.6
[M+K]+ 321.06698 169.8
[M+H-H2O]+ 265.10108 159.8
[M+HCOO]- 327.10202 179.6
[M+CH3COO]- 341.11767 198.7
[M+Na-2H]- 303.07849 167.0
[M]+ 282.10327 168.3
[M]- 282.10437 168.3
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.