CID 334643

81215-71-6

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CC(C)CN1CC(=O)N2CC3=CC=CC=C3CN2C(=O)C1
InChI
InChI=1S/C16H21N3O2/c1-12(2)7-17-10-15(20)18-8-13-5-3-4-6-14(13)9-19(18)16(21)11-17/h3-6,12H,7-11H2,1-2H3
InChIKey
HUQPVVTXTXEMPF-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)-2,4,7,12-tetrahydro-[1,2,5]triazepino[1,2-b]phthalazine-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 165.8
[M+Na]+ 310.15262 172.0
[M-H]- 286.15612 167.8
[M+NH4]+ 305.19722 178.8
[M+K]+ 326.12656 171.6
[M+H-H2O]+ 270.16066 156.8
[M+HCOO]- 332.16160 177.6
[M+CH3COO]- 346.17725 175.0
[M+Na-2H]- 308.13807 168.4
[M]+ 287.16285 161.0
[M]- 287.16395 161.0
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.