CID 334625

67744-76-7

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CC1CCCN2N1C(=O)CN(CC2=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C16H21N3O2/c1-12-5-7-14(8-6-12)17-10-15(20)18-9-3-4-13(2)19(18)16(21)11-17/h5-8,13H,3-4,9-11H2,1-2H3
InChIKey
HEUBVBPARDZRLO-UHFFFAOYSA-N
Compound name
7-methyl-3-(4-methylphenyl)-2,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,5]triazepine-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1634 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17068 168.0
[M+Na]+ 310.15262 174.1
[M-H]- 286.15612 172.1
[M+NH4]+ 305.19722 180.0
[M+K]+ 326.12656 173.8
[M+H-H2O]+ 270.16066 158.0
[M+HCOO]- 332.16160 180.8
[M+CH3COO]- 346.17725 177.2
[M+Na-2H]- 308.13807 169.1
[M]+ 287.16285 161.5
[M]- 287.16395 161.5
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.