CID 14143864

85069-60-9

Structural Information

Molecular Formula
C9H12BrNO2S
SMILES
CC(C)(C)OC(=O)NC1=C(C=CS1)Br
InChI
InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-7-6(10)4-5-14-7/h4-5H,1-3H3,(H,11,12)
InChIKey
BHWDDKRHHBHKGQ-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-bromothiophen-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

276.9772 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.98448 150.6
[M+Na]+ 299.96642 162.4
[M-H]- 275.96992 157.5
[M+NH4]+ 295.01102 172.9
[M+K]+ 315.94036 151.3
[M+H-H2O]+ 259.97446 150.8
[M+HCOO]- 321.97540 167.5
[M+CH3COO]- 335.99105 193.2
[M+Na-2H]- 297.95187 154.4
[M]+ 276.97665 172.2
[M]- 276.97775 172.2
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