CID 3087695

Brn 4568827

Structural Information

Molecular Formula
C19H17ClN4O2
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C19H17ClN4O2/c1-11-22-23-18-10-21-19(12-4-7-16(25-2)17(8-12)26-3)14-9-13(20)5-6-15(14)24(11)18/h4-9H,10H2,1-3H3
InChIKey
DVHHQCUCZGCCPS-UHFFFAOYSA-N
Compound name
8-chloro-6-(3,4-dimethoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.104 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11128 187.1
[M+Na]+ 391.09322 200.1
[M-H]- 367.09672 192.8
[M+NH4]+ 386.13782 199.0
[M+K]+ 407.06716 197.2
[M+H-H2O]+ 351.10126 175.9
[M+HCOO]- 413.10220 200.2
[M+CH3COO]- 427.11785 197.6
[M+Na-2H]- 389.07867 190.1
[M]+ 368.10345 191.9
[M]- 368.10455 191.9
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

No patent data available for this compound.