CID 135438651

Nsc639915

Structural Information

Molecular Formula
C18H15N7O2
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC4=NNC(=O)NC(=N4)N
InChI
InChI=1S/C18H15N7O2/c19-17-20-14(22-23-18(27)21-17)10-25-16(26)13-9-5-4-8-12(13)15(24-25)11-6-2-1-3-7-11/h1-9H,10H2,(H4,19,20,21,22,23,27)
InChIKey
ADXBCRQKFIHUKR-UHFFFAOYSA-N
Compound name
2-[(5-amino-7-oxo-1,6-dihydro-1,2,4,6-tetrazepin-3-yl)methyl]-4-phenylphthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.12872 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13600 193.5
[M+Na]+ 384.11794 203.0
[M-H]- 360.12144 195.7
[M+NH4]+ 379.16254 196.7
[M+K]+ 400.09188 198.7
[M+H-H2O]+ 344.12598 179.4
[M+HCOO]- 406.12692 205.6
[M+CH3COO]- 420.14257 200.2
[M+Na-2H]- 382.10339 198.4
[M]+ 361.12817 187.2
[M]- 361.12927 187.2
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.