CID 3077109

1-[(1-allyl-1h-tetraazol-5-yl)sulfanyl]-3-phenoxy-2-propanol

Structural Information

Molecular Formula
C13H16N4O2S
SMILES
C=CCN1C(=NN=N1)SCC(COC2=CC=CC=C2)O
InChI
InChI=1S/C13H16N4O2S/c1-2-8-17-13(14-15-16-17)20-10-11(18)9-19-12-6-4-3-5-7-12/h2-7,11,18H,1,8-10H2
InChIKey
WAHYTRGCVSDLIG-UHFFFAOYSA-N
Compound name
1-phenoxy-3-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

292.0994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10668 165.3
[M+Na]+ 315.08862 173.3
[M-H]- 291.09212 165.6
[M+NH4]+ 310.13322 177.0
[M+K]+ 331.06256 168.5
[M+H-H2O]+ 275.09666 156.1
[M+HCOO]- 337.09760 178.8
[M+CH3COO]- 351.11325 196.3
[M+Na-2H]- 313.07407 165.9
[M]+ 292.09885 169.2
[M]- 292.09995 169.2
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.