CID 3072521

142790-94-1

Structural Information

Molecular Formula
C18H17ClN2O3
SMILES
COC1=C(C=C2C(=C1)CC(=NN=C2C3=CC(=CC=C3)Cl)CO)OC
InChI
InChI=1S/C18H17ClN2O3/c1-23-16-8-12-7-14(10-22)20-21-18(15(12)9-17(16)24-2)11-4-3-5-13(19)6-11/h3-6,8-9,22H,7,10H2,1-2H3
InChIKey
FVNWQERDYUZCIN-UHFFFAOYSA-N
Compound name
[1-(3-chlorophenyl)-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

344.09277 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.100046 177.1
[M+Na]+ 367.081988 187.4
[M-H]- 343.085494 182.4
[M+NH4]+ 362.126593 189.0
[M+K]+ 383.055928 186.7
[M+H-H2O]+ 327.090030 168.5
[M+HCOO]- 389.090971 191.5
[M+CH3COO]- 403.106621 187.8
[M+Na-2H]- 365.067436 181.4
[M]+ 344.09222142 180.5
[M]- 344.09331858 180.5
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