CID 334641

81215-69-2

Structural Information

Molecular Formula
C19H18ClN3O2
SMILES
C1C2=CC=CC=C2CN3N1C(=O)CN(CC3=O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H18ClN3O2/c20-17-7-5-14(6-8-17)9-21-12-18(24)22-10-15-3-1-2-4-16(15)11-23(22)19(25)13-21/h1-8H,9-13H2
InChIKey
UINHGWHMJLILRO-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-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

355.10876 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11604 183.3
[M+Na]+ 378.09798 192.1
[M-H]- 354.10148 187.9
[M+NH4]+ 373.14258 194.3
[M+K]+ 394.07192 188.9
[M+H-H2O]+ 338.10602 172.5
[M+HCOO]- 400.10696 191.9
[M+CH3COO]- 414.12261 191.9
[M+Na-2H]- 376.08343 186.2
[M]+ 355.10821 179.8
[M]- 355.10931 179.8
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.