CID 6436391

13533-18-1

Structural Information

Molecular Formula
C21H38O2
SMILES
CCCCCCCC/C=C\CCCCCCCCOC(=O)C=C
InChI
InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2/h4,11-12H,2-3,5-10,13-20H2,1H3/b12-11-
InChIKey
ASAPXSLRMDUMFX-QXMHVHEDSA-N
Compound name
[(Z)-octadec-9-enyl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1138
Patents

322.28717 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.29445 189.3
[M+Na]+ 345.27639 191.1
[M-H]- 321.27989 187.0
[M+NH4]+ 340.32099 203.7
[M+K]+ 361.25033 186.5
[M+H-H2O]+ 305.28443 182.2
[M+HCOO]- 367.28537 208.2
[M+CH3COO]- 381.30102 213.1
[M+Na-2H]- 343.26184 187.2
[M]+ 322.28662 196.3
[M]- 322.28772 196.3
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