CID 5275219

2-[1-(4-allyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chlorophenyl)acetamide

Structural Information

Molecular Formula
C18H15Cl2N5OS
SMILES
C=CCC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3Cl)Cl
InChI
InChI=1S/C18H15Cl2N5OS/c1-2-5-12-8-9-16(14(20)10-12)25-18(22-23-24-25)27-11-17(26)21-15-7-4-3-6-13(15)19/h2-4,6-10H,1,5,11H2,(H,21,26)
InChIKey
MWVJTKRJPNTXSC-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[1-(2-chloro-4-prop-2-enylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.03745 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04473 193.6
[M+Na]+ 442.02667 203.8
[M-H]- 418.03017 198.2
[M+NH4]+ 437.07127 202.0
[M+K]+ 458.00061 194.8
[M+H-H2O]+ 402.03471 183.6
[M+HCOO]- 464.03565 199.2
[M+CH3COO]- 478.05130 202.1
[M+Na-2H]- 440.01212 191.9
[M]+ 419.03690 199.5
[M]- 419.03800 199.5
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.