CID 334622

67744-73-4

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CC1CCCN2N1C(=O)CN(CC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C16H21N3O2/c1-13-6-5-9-18-15(20)11-17(12-16(21)19(13)18)10-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3
InChIKey
REQOFULKQCHQKO-UHFFFAOYSA-N
Compound name
3-benzyl-7-methyl-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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17068 167.9
[M+Na]+ 310.15262 173.1
[M-H]- 286.15612 171.5
[M+NH4]+ 305.19722 179.5
[M+K]+ 326.12656 172.6
[M+H-H2O]+ 270.16066 157.6
[M+HCOO]- 332.16160 180.6
[M+CH3COO]- 346.17725 176.7
[M+Na-2H]- 308.13807 169.6
[M]+ 287.16285 160.9
[M]- 287.16395 160.9
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.