CID 5275133

1-(2-chlorophenoxy)-3-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-propan-2-ol

Structural Information

Molecular Formula
C20H17ClN4O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(COC4=CC=CC=C4Cl)O
InChI
InChI=1S/C20H17ClN4O2S/c21-17-9-3-4-11-19(17)27-12-15(26)13-28-20-22-23-24-25(20)18-10-5-7-14-6-1-2-8-16(14)18/h1-11,15,26H,12-13H2
InChIKey
NEHIIUKPSDSKKZ-UHFFFAOYSA-N
Compound name
1-(2-chlorophenoxy)-3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.07608 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08336 191.0
[M+Na]+ 435.06530 201.5
[M-H]- 411.06880 196.0
[M+NH4]+ 430.10990 199.6
[M+K]+ 451.03924 193.4
[M+H-H2O]+ 395.07334 181.0
[M+HCOO]- 457.07428 199.9
[M+CH3COO]- 471.08993 200.1
[M+Na-2H]- 433.05075 193.1
[M]+ 412.07553 198.4
[M]- 412.07663 198.4
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.