CID 3429861

331001-62-8

Structural Information

Molecular Formula
C21H22N4O2
SMILES
CC(=O)C1=CC=C(C=C1)NN=C(C2=NC(CC3=CC=CC=C32)(C)C)C(=O)N
InChI
InChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27)
InChIKey
ALJIEVIJBAJISI-UHFFFAOYSA-N
Compound name
2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

109
Patents

362.1743 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18158 186.9
[M+Na]+ 385.16352 192.1
[M-H]- 361.16702 193.6
[M+NH4]+ 380.20812 200.0
[M+K]+ 401.13746 188.3
[M+H-H2O]+ 345.17156 177.3
[M+HCOO]- 407.17250 207.7
[M+CH3COO]- 421.18815 227.6
[M+Na-2H]- 383.14897 190.1
[M]+ 362.17375 185.4
[M]- 362.17485 185.4
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

patents stripe