CID 12806180

1-tetradecanoylbenzotriazole

Structural Information

Molecular Formula
C20H31N3O
SMILES
CCCCCCCCCCCCCC(=O)N1C2=CC=CC=C2N=N1
InChI
InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(24)23-19-16-14-13-15-18(19)21-22-23/h13-16H,2-12,17H2,1H3
InChIKey
RXIKLNSAYMEITB-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-yl)tetradecan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

329.2467 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.25398 185.7
[M+Na]+ 352.23592 191.5
[M-H]- 328.23942 184.8
[M+NH4]+ 347.28052 198.5
[M+K]+ 368.20986 186.1
[M+H-H2O]+ 312.24396 175.5
[M+HCOO]- 374.24490 203.9
[M+CH3COO]- 388.26055 211.8
[M+Na-2H]- 350.22137 187.4
[M]+ 329.24615 192.2
[M]- 329.24725 192.2
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