CID 5275127

1,2-propanediol, 1-(2-chlorophenyl)-3-[[1-(1-naphthalenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C20H17ClN4O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(C(C4=CC=CC=C4Cl)O)O
InChI
InChI=1S/C20H17ClN4O2S/c21-16-10-4-3-9-15(16)19(27)18(26)12-28-20-22-23-24-25(20)17-11-5-7-13-6-1-2-8-14(13)17/h1-11,18-19,26-27H,12H2
InChIKey
USVDVRWKJLXCNK-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.07608 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08336 189.5
[M+Na]+ 435.06530 199.1
[M-H]- 411.06880 193.3
[M+NH4]+ 430.10990 197.3
[M+K]+ 451.03924 190.9
[M+H-H2O]+ 395.07334 180.3
[M+HCOO]- 457.07428 196.0
[M+CH3COO]- 471.08993 197.9
[M+Na-2H]- 433.05075 190.6
[M]+ 412.07553 194.8
[M]- 412.07663 194.8
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.