CID 3023714

1-methyl-4-octadecylbenzene

Structural Information

Molecular Formula
C25H44
SMILES
CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C
InChI
InChI=1S/C25H44/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-20-24(2)21-23-25/h20-23H,3-19H2,1-2H3
InChIKey
GZOSYOSHWZZRQK-UHFFFAOYSA-N
Compound name
1-methyl-4-octadecylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

344.3443 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.351576 196.4
[M+Na]+ 367.333518 197.9
[M-H]- 343.337024 197.2
[M+NH4]+ 362.378123 210.1
[M+K]+ 383.307458 192.0
[M+H-H2O]+ 327.341560 187.9
[M+HCOO]- 389.342501 215.5
[M+CH3COO]- 403.358151 220.7
[M+Na-2H]- 365.318966 195.2
[M]+ 344.34375142 202.5
[M]- 344.34484858 202.5
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