CID 22717

6289-19-6

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC(C)(C#C)OC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C12H13NO2/c1-4-12(2,3)15-11(14)13-10-8-6-5-7-9-10/h1,5-9H,2-3H3,(H,13,14)
InChIKey
ULBSSUIJJSCNPA-UHFFFAOYSA-N
Compound name
2-methylbut-3-yn-2-yl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

203.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 151.2
[M+Na]+ 226.08386 159.7
[M-H]- 202.08736 153.1
[M+NH4]+ 221.12846 167.7
[M+K]+ 242.05780 156.4
[M+H-H2O]+ 186.09190 139.2
[M+HCOO]- 248.09284 168.1
[M+CH3COO]- 262.10849 194.1
[M+Na-2H]- 224.06931 155.9
[M]+ 203.09409 146.0
[M]- 203.09519 146.0
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