CID 3041410

Brn 1087181

Structural Information

Molecular Formula
C15H13ClN4O
SMILES
CC1CNC2=C(C=C(C=C2)Cl)N3C1=NN=C3C4=CC=CO4
InChI
InChI=1S/C15H13ClN4O/c1-9-8-17-11-5-4-10(16)7-12(11)20-14(9)18-19-15(20)13-3-2-6-21-13/h2-7,9,17H,8H2,1H3
InChIKey
ASRAQZNTLONZAQ-UHFFFAOYSA-N
Compound name
9-chloro-1-(furan-2-yl)-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

0
Patents

300.0778 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08508 167.0
[M+Na]+ 323.06702 179.8
[M-H]- 299.07052 172.2
[M+NH4]+ 318.11162 181.1
[M+K]+ 339.04096 176.5
[M+H-H2O]+ 283.07506 156.9
[M+HCOO]- 345.07600 179.9
[M+CH3COO]- 359.09165 178.4
[M+Na-2H]- 321.05247 170.0
[M]+ 300.07725 168.2
[M]- 300.07835 168.2
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.