CID 3041415

Brn 1223664

Structural Information

Molecular Formula
C18H18N4O
SMILES
CC1CNC2=CC=CC=C2N3C1=NN=C3C4=CC=C(C=C4)OC
InChI
InChI=1S/C18H18N4O/c1-12-11-19-15-5-3-4-6-16(15)22-17(12)20-21-18(22)13-7-9-14(23-2)10-8-13/h3-10,12,19H,11H2,1-2H3
InChIKey
YVZJPBHLSGROGG-UHFFFAOYSA-N
Compound name
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

306.14807 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15535 174.1
[M+Na]+ 329.13729 187.2
[M+NH4]+ 324.18189 181.0
[M+K]+ 345.11123 182.5
[M-H]- 305.14079 176.6
[M+Na-2H]- 327.12274 180.1
[M]+ 306.14752 176.8
[M]- 306.14862 176.8
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

patents stripe