CID 3087670

Carbamic acid, octadecyl-, 1h-pyrazol-4-ylmethyl ester

Structural Information

Molecular Formula
C23H43N3O2
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)OCC1=CNN=C1
InChI
InChI=1S/C23H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23(27)28-21-22-19-25-26-20-22/h19-20H,2-18,21H2,1H3,(H,24,27)(H,25,26)
InChIKey
OSBVXMDCIYAXBO-UHFFFAOYSA-N
Compound name
1H-pyrazol-4-ylmethyl N-octadecylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.33554 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.34282 205.5
[M+Na]+ 416.32476 205.3
[M-H]- 392.32826 202.1
[M+NH4]+ 411.36936 214.8
[M+K]+ 432.29870 200.1
[M+H-H2O]+ 376.33280 195.0
[M+HCOO]- 438.33374 222.7
[M+CH3COO]- 452.34939 223.3
[M+Na-2H]- 414.31021 202.9
[M]+ 393.33499 210.9
[M]- 393.33609 210.9
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.