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]+ 244.15434 154.3
[M+Na]+ 266.13628 160.5
[M-H]- 242.13978 152.6
[M+NH4]+ 261.18088 169.2
[M+K]+ 282.11022 159.7
[M+H-H2O]+ 226.14432 142.2
[M+HCOO]- 288.14526 170.4
[M+CH3COO]- 302.16091 202.4
[M+Na-2H]- 264.12173 154.9
[M]+ 243.14651 153.4
[M]- 243.14761 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.