CID 16476

Pentadecylbenzene

Structural Information

Molecular Formula
C21H36
SMILES
CCCCCCCCCCCCCCCC1=CC=CC=C1
InChI
InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
InChIKey
JIRNEODMTPGRGV-UHFFFAOYSA-N
Compound name
pentadecylbenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

2066
Patents

288.2817 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.28898 178.9
[M+Na]+ 311.27092 181.2
[M-H]- 287.27442 180.1
[M+NH4]+ 306.31552 194.6
[M+K]+ 327.24486 176.2
[M+H-H2O]+ 271.27896 171.0
[M+HCOO]- 333.27990 199.4
[M+CH3COO]- 347.29555 207.8
[M+Na-2H]- 309.25637 180.5
[M]+ 288.28115 183.2
[M]- 288.28225 183.2
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