CID 3060166

77796-09-9

Structural Information

Molecular Formula
C18H15F2N3
SMILES
CC1=NN=C2N1C3=C(C=CC(=C3)F)C(CC2)C4=CC=C(C=C4)F
InChI
InChI=1S/C18H15F2N3/c1-11-21-22-18-9-8-15(12-2-4-13(19)5-3-12)16-7-6-14(20)10-17(16)23(11)18/h2-7,10,15H,8-9H2,1H3
InChIKey
RPSFTORJNMCMSR-UHFFFAOYSA-N
Compound name
9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1234 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13068 169.6
[M+Na]+ 334.11262 180.3
[M-H]- 310.11612 173.9
[M+NH4]+ 329.15722 183.9
[M+K]+ 350.08656 176.5
[M+H-H2O]+ 294.12066 158.8
[M+HCOO]- 356.12160 185.2
[M+CH3COO]- 370.13725 180.2
[M+Na-2H]- 332.09807 172.3
[M]+ 311.12285 165.7
[M]- 311.12395 165.7
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

patents stripe