CID 11601095

Tert-butyl n-(5-chlorothiophen-2-yl)carbamate

Structural Information

Molecular Formula
C9H12ClNO2S
SMILES
CC(C)(C)OC(=O)NC1=CC=C(S1)Cl
InChI
InChI=1S/C9H12ClNO2S/c1-9(2,3)13-8(12)11-7-5-4-6(10)14-7/h4-5H,1-3H3,(H,11,12)
InChIKey
SLZLJXFJTIAWMB-UHFFFAOYSA-N
Compound name
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

233.02773 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03501 151.6
[M+Na]+ 256.01695 160.3
[M-H]- 232.02045 156.0
[M+NH4]+ 251.06155 172.8
[M+K]+ 271.99089 157.0
[M+H-H2O]+ 216.02499 147.3
[M+HCOO]- 278.02593 166.1
[M+CH3COO]- 292.04158 187.2
[M+Na-2H]- 254.00240 153.1
[M]+ 233.02718 156.7
[M]- 233.02828 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe