CID 11666741

4-hydroxy estazolam

Structural Information

Molecular Formula
C16H11ClN4O
SMILES
C1=CC=C(C=C1)C2=NC(C3=NN=CN3C4=C2C=C(C=C4)Cl)O
InChI
InChI=1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H
InChIKey
LJIJJCXFWLORDQ-UHFFFAOYSA-N
Compound name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.06213 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06941 170.1
[M+Na]+ 333.05135 182.6
[M-H]- 309.05485 174.2
[M+NH4]+ 328.09595 183.2
[M+K]+ 349.02529 178.5
[M+H-H2O]+ 293.05939 159.4
[M+HCOO]- 355.06033 182.8
[M+CH3COO]- 369.07598 180.8
[M+Na-2H]- 331.03680 175.6
[M]+ 310.06158 170.3
[M]- 310.06268 170.3
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

patents stripe