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]+ 359.11723 180.3
[M+Na]+ 381.09917 188.2
[M-H]- 357.10267 184.1
[M+NH4]+ 376.14377 188.9
[M+K]+ 397.07311 182.9
[M+H-H2O]+ 341.10721 170.1
[M+HCOO]- 403.10815 193.9
[M+CH3COO]- 417.12380 189.5
[M+Na-2H]- 379.08462 181.0
[M]+ 358.10940 185.3
[M]- 358.11050 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.