CID 162345167

Ns00132963

Structural Information

Molecular Formula

C₁₅H₁₄ClN₃O

SMILES

CC1=C2C(=C(C=C1)O)C3=C(C(=C(C=C3)Cl)C)NC(=N2)N

InChI

InChI=1S/C15H14ClN3O/c1-7-3-6-11(20)12-9-4-5-10(16)8(2)14(9)19-15(17)18-13(7)12/h3-6,20H,1-2H3,(H3,17,18,19)

InChIKey

GSXJOLXBGJXFLQ-UHFFFAOYSA-N

Compound name

6-amino-3-chloro-4,8-dimethyl-5H-benzo[d][1,3]benzodiazepin-11-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.08255 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.089826	165.0
[M+Na]+	310.071768	177.0
[M-H]-	286.075274	167.4
[M+NH4]+	305.116373	179.9
[M+K]+	326.045708	174.5
[M+H-H2O]+	270.079810	158.5
[M+HCOO]-	332.080751	177.8
[M+CH3COO]-	346.096401	176.0
[M+Na-2H]-	308.057216	170.0
[M]+	287.08200142	163.5
[M]-	287.08309858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.