CID 1077382

510761-27-0

Structural Information

Molecular Formula
C22H19N5O2
SMILES
C=CCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C22H19N5O2/c1-2-11-27-19(23)16(21(28)24-14-15-8-4-3-5-9-15)13-17-20(27)25-18-10-6-7-12-26(18)22(17)29/h2-10,12-13,23H,1,11,14H2,(H,24,28)
InChIKey
XYMHBQLWNDHATA-UHFFFAOYSA-N
Compound name
N-benzyl-6-imino-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

385.15387 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.161146 193.1
[M+Na]+ 408.143088 203.0
[M-H]- 384.146594 198.1
[M+NH4]+ 403.187693 201.8
[M+K]+ 424.117028 194.5
[M+H-H2O]+ 368.151130 181.2
[M+HCOO]- 430.152071 213.1
[M+CH3COO]- 444.167721 202.2
[M+Na-2H]- 406.128536 200.6
[M]+ 385.15332142 194.9
[M]- 385.15441858 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.