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]+ 354.156076 181.5
[M+Na]+ 376.138018 189.8
[M-H]- 352.141524 187.2
[M+NH4]+ 371.182623 193.2
[M+K]+ 392.111958 185.7
[M+H-H2O]+ 336.146060 170.5
[M+HCOO]- 398.147001 206.0
[M+CH3COO]- 412.162651 219.4
[M+Na-2H]- 374.123466 187.4
[M]+ 353.14825142 188.0
[M]- 353.14934858 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.