CID 475346

8-chloro-1-methyl-5-phenyl-4,6-dihydro-[1,2,4]triazolo[[?]]pyrido[[?]][1,4]diazepine

Structural Information

Molecular Formula
C16H14ClN5
SMILES
CC1=NN=C2N1C3=C(CN(C2)C4=CC=CC=C4)N=C(C=C3)Cl
InChI
InChI=1S/C16H14ClN5/c1-11-19-20-16-10-21(12-5-3-2-4-6-12)9-13-14(22(11)16)7-8-15(17)18-13/h2-8H,9-10H2,1H3
InChIKey
BHEYEJRXRDNHAA-UHFFFAOYSA-N
Compound name
12-chloro-3-methyl-8-phenyl-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.09378 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10106 172.2
[M+Na]+ 334.08300 184.4
[M-H]- 310.08650 175.7
[M+NH4]+ 329.12760 184.5
[M+K]+ 350.05694 180.0
[M+H-H2O]+ 294.09104 159.5
[M+HCOO]- 356.09198 183.3
[M+CH3COO]- 370.10763 182.3
[M+Na-2H]- 332.06845 176.8
[M]+ 311.09323 171.7
[M]- 311.09433 171.7
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.