CID 6869912

326002-01-1

Structural Information

Molecular Formula
C18H19N5O3
SMILES
COC1=C(C=C(C=C1)/C=N/NC(=O)CCN2C3=CC=CC=C3N=N2)OC
InChI
InChI=1S/C18H19N5O3/c1-25-16-8-7-13(11-17(16)26-2)12-19-21-18(24)9-10-23-15-6-4-3-5-14(15)20-22-23/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)/b19-12+
InChIKey
VRPZOVPNDPJNCF-XDHOZWIPSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1488 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15608 181.5
[M+Na]+ 376.13802 189.8
[M-H]- 352.14152 187.2
[M+NH4]+ 371.18262 193.2
[M+K]+ 392.11196 185.7
[M+H-H2O]+ 336.14606 170.5
[M+HCOO]- 398.14700 206.0
[M+CH3COO]- 412.16265 219.4
[M+Na-2H]- 374.12347 187.4
[M]+ 353.14825 188.0
[M]- 353.14935 188.0
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.