CID 3041414

Brn 1226231

Structural Information

Molecular Formula
C18H18N4O
SMILES
CC1CNC2=CC=CC=C2N3C1=NN=C3C4=CC=CC=C4OC
InChI
InChI=1S/C18H18N4O/c1-12-11-19-14-8-4-5-9-15(14)22-17(12)20-21-18(22)13-7-3-6-10-16(13)23-2/h3-10,12,19H,11H2,1-2H3
InChIKey
QJBMCFSQZXITFK-UHFFFAOYSA-N
Compound name
1-(2-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]+ 307.155346 174.7
[M+Na]+ 329.137288 184.0
[M-H]- 305.140794 178.7
[M+NH4]+ 324.181893 186.9
[M+K]+ 345.111228 180.7
[M+H-H2O]+ 289.145330 164.2
[M+HCOO]- 351.146271 189.7
[M+CH3COO]- 365.161921 184.4
[M+Na-2H]- 327.122736 178.5
[M]+ 306.14752142 172.3
[M]- 306.14861858 172.3
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