CID 3149

Domiphen

Structural Information

Molecular Formula
C22H40NO
SMILES
CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1
InChI
InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1
InChIKey
YXUPZGKORWTXID-UHFFFAOYSA-N
Compound name
dodecyl-dimethyl-(2-phenoxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

45
References

12603
Patents

334.311 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.31828 190.9
[M+Na]+ 357.30022 192.5
[M-H]- 333.30372 193.7
[M+NH4]+ 352.34482 205.1
[M+K]+ 373.27416 183.4
[M+H-H2O]+ 317.30826 185.3
[M+HCOO]- 379.30920 211.7
[M+CH3COO]- 393.32485 214.1
[M+Na-2H]- 355.28567 195.6
[M]+ 334.31045 195.9
[M]- 334.31155 195.9
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