CID 7108591

452089-88-2

Structural Information

Molecular Formula
C19H21N5O3
SMILES
C/C(=N\NC(=O)CCN1C2=CC=CC=C2N=N1)/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H21N5O3/c1-13(14-8-9-17(26-2)18(12-14)27-3)20-22-19(25)10-11-24-16-7-5-4-6-15(16)21-23-24/h4-9,12H,10-11H2,1-3H3,(H,22,25)/b20-13+
InChIKey
YTHPRLAVPUWLFQ-DEDYPNTBSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.16443 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.171706 186.4
[M+Na]+ 390.153648 193.9
[M-H]- 366.157154 192.1
[M+NH4]+ 385.198253 197.4
[M+K]+ 406.127588 190.2
[M+H-H2O]+ 350.161690 175.4
[M+HCOO]- 412.162631 209.6
[M+CH3COO]- 426.178281 223.2
[M+Na-2H]- 388.139096 190.7
[M]+ 367.16388142 192.7
[M]- 367.16497858 192.7
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.