CID 15135972

Alpha-hydroxyetizolam

Structural Information

Molecular Formula
C17H15ClN4OS
SMILES
CC1=NN=C2N1C3=C(C=C(S3)C(C)O)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H15ClN4OS/c1-9(23)14-7-12-16(11-5-3-4-6-13(11)18)19-8-15-21-20-10(2)22(15)17(12)24-14/h3-7,9,23H,8H2,1-2H3
InChIKey
YRJXUAYHZCDGDO-UHFFFAOYSA-N
Compound name
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

4
Patents

358.06552 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07280 182.1
[M+Na]+ 381.05474 195.6
[M-H]- 357.05824 187.9
[M+NH4]+ 376.09934 196.4
[M+K]+ 397.02868 192.4
[M+H-H2O]+ 341.06278 173.8
[M+HCOO]- 403.06372 191.4
[M+CH3COO]- 417.07937 193.0
[M+Na-2H]- 379.04019 180.9
[M]+ 358.06497 187.1
[M]- 358.06607 187.1
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