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

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.