CID 5275138

Schembl3542600

Structural Information

Molecular Formula
C20H18ClN5OS
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(CNC4=CC=CC=C4Cl)O
InChI
InChI=1S/C20H18ClN5OS/c21-17-9-3-4-10-18(17)22-12-15(27)13-28-20-23-24-25-26(20)19-11-5-7-14-6-1-2-8-16(14)19/h1-11,15,22,27H,12-13H2
InChIKey
NVULWXIGUWTZNS-UHFFFAOYSA-N
Compound name
1-(2-chloroanilino)-3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

411.09207 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09935 190.2
[M+Na]+ 434.08129 200.2
[M-H]- 410.08479 195.1
[M+NH4]+ 429.12589 198.7
[M+K]+ 450.05523 191.2
[M+H-H2O]+ 394.08933 180.3
[M+HCOO]- 456.09027 200.0
[M+CH3COO]- 470.10592 199.0
[M+Na-2H]- 432.06674 193.4
[M]+ 411.09152 195.8
[M]- 411.09262 195.8
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.