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
1
Annotation Hits

0
References

0
Patents

358.06552 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07280 183.8
[M+Na]+ 381.05474 198.3
[M-H]- 357.05824 189.7
[M+NH4]+ 376.09934 198.4
[M+K]+ 397.02868 194.6
[M+H-H2O]+ 341.06278 175.4
[M+HCOO]- 403.06372 193.9
[M+CH3COO]- 417.07937 194.9
[M+Na-2H]- 379.04019 182.6
[M]+ 358.06497 189.5
[M]- 358.06607 189.5
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.