CID 3041412

Brn 1164897

Structural Information

Molecular Formula
C18H17ClN4O
SMILES
CC1CNC2=C(C=CC(=C2)Cl)N3C1=NN=C3C4=CC=C(C=C4)OC
InChI
InChI=1S/C18H17ClN4O/c1-11-10-20-15-9-13(19)5-8-16(15)23-17(11)21-22-18(23)12-3-6-14(24-2)7-4-12/h3-9,11,20H,10H2,1-2H3
InChIKey
GDOAGQCHSLNEBV-UHFFFAOYSA-N
Compound name
8-chloro-1-(4-methoxyphenyl)-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

340.1091 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11638 180.5
[M+Na]+ 363.09832 192.0
[M-H]- 339.10182 184.3
[M+NH4]+ 358.14292 192.7
[M+K]+ 379.07226 187.8
[M+H-H2O]+ 323.10636 169.6
[M+HCOO]- 385.10730 191.2
[M+CH3COO]- 399.12295 190.2
[M+Na-2H]- 361.08377 183.3
[M]+ 340.10855 180.4
[M]- 340.10965 180.4
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