CID 212922

Brn 3055160

Structural Information

Molecular Formula
C13H22N2O4
SMILES
CC(C)CC(C)(CNC(=O)O)COC(=O)NCC#C
InChI
InChI=1S/C13H22N2O4/c1-5-6-14-12(18)19-9-13(4,7-10(2)3)8-15-11(16)17/h1,10,15H,6-9H2,2-4H3,(H,14,18)(H,16,17)
InChIKey
HXTFJGSIQKHAAU-UHFFFAOYSA-N
Compound name
[2,4-dimethyl-2-(prop-2-ynylcarbamoyloxymethyl)pentyl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.15796 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16524 167.6
[M+Na]+ 293.14718 172.3
[M-H]- 269.15068 165.1
[M+NH4]+ 288.19178 180.7
[M+K]+ 309.12112 171.8
[M+H-H2O]+ 253.15522 155.7
[M+HCOO]- 315.15616 181.2
[M+CH3COO]- 329.17181 207.2
[M+Na-2H]- 291.13263 167.3
[M]+ 270.15741 163.3
[M]- 270.15851 163.3
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.