CID 50683

1-(2-(n-benzyl-n-(2-chloroethyl)amino)ethyl)-1h-benzotriazole hydrochloride

Structural Information

Molecular Formula
C17H19ClN4
SMILES
C1=CC=C(C=C1)CN(CCN2C3=CC=CC=C3N=N2)CCCl
InChI
InChI=1S/C17H19ClN4/c18-10-11-21(14-15-6-2-1-3-7-15)12-13-22-17-9-5-4-8-16(17)19-20-22/h1-9H,10-14H2
InChIKey
VFXXMCWWHMIEHO-UHFFFAOYSA-N
Compound name
2-(benzotriazol-1-yl)-N-benzyl-N-(2-chloroethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12982 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13710 172.6
[M+Na]+ 337.11904 181.1
[M-H]- 313.12254 176.9
[M+NH4]+ 332.16364 186.7
[M+K]+ 353.09298 174.7
[M+H-H2O]+ 297.12708 161.7
[M+HCOO]- 359.12802 190.6
[M+CH3COO]- 373.14367 183.4
[M+Na-2H]- 335.10449 178.8
[M]+ 314.12927 178.1
[M]- 314.13037 178.1
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.