CID 3832125

[(1h-benzotriazol-1-yl)methyl]triphenylphosphonium chloride

Structural Information

Molecular Formula
C25H21N3P
SMILES
C1=CC=C(C=C1)[P+](CN2C3=CC=CC=C3N=N2)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H21N3P/c1-4-12-21(13-5-1)29(22-14-6-2-7-15-22,23-16-8-3-9-17-23)20-28-25-19-11-10-18-24(25)26-27-28/h1-19H,20H2/q+1
InChIKey
CNVQVQOCXLDYPA-UHFFFAOYSA-N
Compound name
benzotriazol-1-ylmethyl(triphenyl)phosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

394.1473 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15458 201.7
[M+Na]+ 417.13652 207.2
[M-H]- 393.14002 209.6
[M+NH4]+ 412.18112 209.6
[M+K]+ 433.11046 193.8
[M+H-H2O]+ 377.14456 188.5
[M+HCOO]- 439.14550 224.1
[M+CH3COO]- 453.16115 209.4
[M+Na-2H]- 415.12197 206.5
[M]+ 394.14675 199.4
[M]- 394.14785 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.