CID 117186

25384-49-0

Structural Information

Molecular Formula
C12H21NO3
SMILES
CCC(C)C(C)(CO)COC(=O)NCC#C
InChI
InChI=1S/C12H21NO3/c1-5-7-13-11(15)16-9-12(4,8-14)10(3)6-2/h1,10,14H,6-9H2,2-4H3,(H,13,15)
InChIKey
MHUKGVQDAKFWOK-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2,3-dimethylpentyl] N-prop-2-ynylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.15215 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.15943 156.6
[M+Na]+ 250.14137 162.8
[M-H]- 226.14487 154.5
[M+NH4]+ 245.18597 171.9
[M+K]+ 266.11531 161.6
[M+H-H2O]+ 210.14941 145.5
[M+HCOO]- 272.15035 170.2
[M+CH3COO]- 286.16600 198.6
[M+Na-2H]- 248.12682 157.8
[M]+ 227.15160 152.9
[M]- 227.15270 152.9
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.