CID 334648

81215-85-2

Structural Information

Molecular Formula
C15H18ClN3O2
SMILES
C1C2=CC=CC=C2CN3N1C(=O)CN(CC3=O)CCCCl
InChI
InChI=1S/C15H18ClN3O2/c16-6-3-7-17-10-14(20)18-8-12-4-1-2-5-13(12)9-19(18)15(21)11-17/h1-2,4-5H,3,6-11H2
InChIKey
JUOUXEPGXSRRHQ-UHFFFAOYSA-N
Compound name
3-(3-chloropropyl)-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

307.10876 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11604 167.7
[M+Na]+ 330.09798 175.9
[M-H]- 306.10148 169.2
[M+NH4]+ 325.14258 180.9
[M+K]+ 346.07192 173.9
[M+H-H2O]+ 290.10602 158.2
[M+HCOO]- 352.10696 176.4
[M+CH3COO]- 366.12261 177.0
[M+Na-2H]- 328.08343 171.4
[M]+ 307.10821 164.9
[M]- 307.10931 164.9
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.