CID 3041417

Brn 1226793

Structural Information

Molecular Formula
C18H18N4O
SMILES
CC1CNC2=C(C=C(C=C2)OC)N3C1=NN=C3C4=CC=CC=C4
InChI
InChI=1S/C18H18N4O/c1-12-11-19-15-9-8-14(23-2)10-16(15)22-17(12)20-21-18(22)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3
InChIKey
IBGNEMJLBLMDHO-UHFFFAOYSA-N
Compound name
9-methoxy-4-methyl-1-phenyl-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 174.7
[M+Na]+ 329.13729 184.0
[M-H]- 305.14079 178.7
[M+NH4]+ 324.18189 186.9
[M+K]+ 345.11123 180.7
[M+H-H2O]+ 289.14533 164.2
[M+HCOO]- 351.14627 189.7
[M+CH3COO]- 365.16192 184.4
[M+Na-2H]- 327.12274 178.5
[M]+ 306.14752 172.3
[M]- 306.14862 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