CID 5275194

2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-pyridyl)phenyl]acetamide

Structural Information

Molecular Formula
C21H16Cl2N6OS
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CN=CC=C4)Cl)Cl
InChI
InChI=1S/C21H16Cl2N6OS/c1-13-4-7-19(17(23)9-13)29-21(26-27-28-29)31-12-20(30)25-18-6-5-14(10-16(18)22)15-3-2-8-24-11-15/h2-11H,12H2,1H3,(H,25,30)
InChIKey
CDBUYFPCWHKSLH-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-pyridin-3-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.04834 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.05562 204.3
[M+Na]+ 493.03756 215.0
[M-H]- 469.04106 210.9
[M+NH4]+ 488.08216 209.1
[M+K]+ 509.01150 205.5
[M+H-H2O]+ 453.04560 192.5
[M+HCOO]- 515.04654 208.7
[M+CH3COO]- 529.06219 212.0
[M+Na-2H]- 491.02301 203.1
[M]+ 470.04779 210.4
[M]- 470.04889 210.4
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.