CID 203547

Brn 2213998

Structural Information

Molecular Formula
C12H21NO4
SMILES
CCCCCOCC(COCC#C)OC(=O)N
InChI
InChI=1S/C12H21NO4/c1-3-5-6-8-16-10-11(17-12(13)14)9-15-7-4-2/h2,11H,3,5-10H2,1H3,(H2,13,14)
InChIKey
USKYKZYGFODHOT-UHFFFAOYSA-N
Compound name
(1-pentoxy-3-prop-2-ynoxypropan-2-yl) carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.14706 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.154336 154.3
[M+Na]+ 266.136278 160.5
[M-H]- 242.139784 152.6
[M+NH4]+ 261.180883 169.2
[M+K]+ 282.110218 159.7
[M+H-H2O]+ 226.144320 142.2
[M+HCOO]- 288.145261 170.4
[M+CH3COO]- 302.160911 202.4
[M+Na-2H]- 264.121726 154.9
[M]+ 243.14651142 153.4
[M]- 243.14760858 153.4
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.