CID 3077110

1-(2-methoxyphenoxy)-3-((1-phenyl-1h-tetrazol-5-yl)thio)-2-propanol

Structural Information

Molecular Formula
C17H18N4O3S
SMILES
COC1=CC=CC=C1OCC(CSC2=NN=NN2C3=CC=CC=C3)O
InChI
InChI=1S/C17H18N4O3S/c1-23-15-9-5-6-10-16(15)24-11-14(22)12-25-17-18-19-20-21(17)13-7-3-2-4-8-13/h2-10,14,22H,11-12H2,1H3
InChIKey
SMKPOESELVBZKS-UHFFFAOYSA-N
Compound name
1-(2-methoxyphenoxy)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10995 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.117226 180.3
[M+Na]+ 381.099168 188.2
[M-H]- 357.102674 184.1
[M+NH4]+ 376.143773 188.9
[M+K]+ 397.073108 182.9
[M+H-H2O]+ 341.107210 170.1
[M+HCOO]- 403.108151 193.9
[M+CH3COO]- 417.123801 189.5
[M+Na-2H]- 379.084616 181.0
[M]+ 358.10940142 185.3
[M]- 358.11049858 185.3
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.