CID 13218672

Ns00116617

Structural Information

Molecular Formula

C₁₇H₁₅ClN₄OS

SMILES

CCC1=CC2=C(S1)N3C(=NN=C3C(N=C2C4=CC=CC=C4Cl)O)C

InChI

InChI=1S/C17H15ClN4OS/c1-3-10-8-12-14(11-6-4-5-7-13(11)18)19-16(23)15-21-20-9(2)22(15)17(12)24-10/h4-8,16,23H,3H2,1-2H3

InChIKey

AUGPQGAHOGVIOZ-UHFFFAOYSA-N

Compound name

7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 358.06552 Da
Monoisotopic Mass: 3.5
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]+	359.072796	183.8
[M+Na]+	381.054738	198.3
[M-H]-	357.058244	189.7
[M+NH4]+	376.099343	198.4
[M+K]+	397.028678	194.6
[M+H-H2O]+	341.062780	175.4
[M+HCOO]-	403.063721	193.9
[M+CH3COO]-	417.079371	194.9
[M+Na-2H]-	379.040186	182.6
[M]+	358.06497142	189.5
[M]-	358.06606858	189.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.