CID 162969

Diethyl sulphate, compound with n-methyl-n-(4-((1-methyl-1h-1,2,4-triazol-5-yl)azo)phenyl)benzylamine (1:1)

Structural Information

Molecular Formula
C17H18N6
SMILES
CN1C(=NC=N1)N=NC2=CC=C(C=C2)N(C)CC3=CC=CC=C3
InChI
InChI=1S/C17H18N6/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)20-21-17-18-13-19-23(17)2/h3-11,13H,12H2,1-2H3
InChIKey
PFGLNVDICYPUMQ-UHFFFAOYSA-N
Compound name
N-benzyl-N-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

306.1593 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16658 170.9
[M+Na]+ 329.14852 177.9
[M-H]- 305.15202 180.9
[M+NH4]+ 324.19312 184.0
[M+K]+ 345.12246 174.4
[M+H-H2O]+ 289.15656 158.4
[M+HCOO]- 351.15750 199.1
[M+CH3COO]- 365.17315 182.7
[M+Na-2H]- 327.13397 177.7
[M]+ 306.15875 173.6
[M]- 306.15985 173.6
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.