CID 334647

81215-84-1

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
C1C2=CC=CC=C2CN3N1C(=O)CN(CC3=O)CCCl
InChI
InChI=1S/C14H16ClN3O2/c15-5-6-16-9-13(19)17-7-11-3-1-2-4-12(11)8-18(17)14(20)10-16/h1-4H,5-10H2
InChIKey
QWQJKHGWCZOAPU-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-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

293.0931 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 163.3
[M+Na]+ 316.08232 172.0
[M-H]- 292.08582 165.0
[M+NH4]+ 311.12692 177.1
[M+K]+ 332.05626 170.2
[M+H-H2O]+ 276.09036 154.1
[M+HCOO]- 338.09130 172.4
[M+CH3COO]- 352.10695 173.1
[M+Na-2H]- 314.06777 167.6
[M]+ 293.09255 160.2
[M]- 293.09365 160.2
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.