CID 1049247

Brn 4563542

Structural Information

Molecular Formula
C18H14Cl2N4O
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC(=C(C=C4)OC)Cl
InChI
InChI=1S/C18H14Cl2N4O/c1-10-22-23-17-9-21-18(11-3-6-16(25-2)14(20)7-11)13-8-12(19)4-5-15(13)24(10)17/h3-8H,9H2,1-2H3
InChIKey
XAKPHQUYGHMAGO-UHFFFAOYSA-N
Compound name
8-chloro-6-(3-chloro-4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

372.05447 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06175 184.2
[M+Na]+ 395.04369 198.7
[M-H]- 371.04719 188.8
[M+NH4]+ 390.08829 196.6
[M+K]+ 411.01763 194.6
[M+H-H2O]+ 355.05173 172.6
[M+HCOO]- 417.05267 192.7
[M+CH3COO]- 431.06832 194.6
[M+Na-2H]- 393.02914 186.9
[M]+ 372.05392 188.3
[M]- 372.05502 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.