CID 9333

Meparfynol carbamate

Structural Information

Molecular Formula
C7H11NO2
SMILES
CCC(C)(C#C)OC(=O)N
InChI
InChI=1S/C7H11NO2/c1-4-7(3,5-2)10-6(8)9/h1H,5H2,2-3H3,(H2,8,9)
InChIKey
GXCDLJXPZVCHBX-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

1472
Patents

141.07898 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 132.8
[M+Na]+ 164.06820 141.5
[M-H]- 140.07170 132.3
[M+NH4]+ 159.11280 151.6
[M+K]+ 180.04214 140.9
[M+H-H2O]+ 124.07624 122.4
[M+HCOO]- 186.07718 149.3
[M+CH3COO]- 200.09283 184.8
[M+Na-2H]- 162.05365 137.0
[M]+ 141.07843 127.6
[M]- 141.07953 127.6
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