CID 521830

12-methyldotriacontane

Structural Information

Molecular Formula
C33H68
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCC
InChI
InChI=1S/C33H68/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-32-33(3)31-29-27-25-23-13-11-9-7-5-2/h33H,4-32H2,1-3H3
InChIKey
BWDVOGIYXQHKGC-UHFFFAOYSA-N
Compound name
12-methyldotriacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

464.5321 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.53938 239.9
[M+Na]+ 487.52132 235.8
[M-H]- 463.52482 235.0
[M+NH4]+ 482.56592 239.5
[M+K]+ 503.49526 228.8
[M+H-H2O]+ 447.52936 230.6
[M+HCOO]- 509.53030 250.0
[M+CH3COO]- 523.54595 248.3
[M+Na-2H]- 485.50677 231.3
[M]+ 464.53155 250.8
[M]- 464.53265 250.8
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