CID 16077792

Acetamide, 2-[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-(4-imidazolyl)phenyl]-

Structural Information

Molecular Formula
C19H15Cl2N7OS
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CN=CN4)Cl)Cl
InChI
InChI=1S/C19H15Cl2N7OS/c1-11-2-5-17(14(21)6-11)28-19(25-26-27-28)30-9-18(29)24-15-4-3-12(7-13(15)20)16-8-22-10-23-16/h2-8,10H,9H2,1H3,(H,22,23)(H,24,29)
InChIKey
SHERQFJIRNQQQI-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-(1H-imidazol-5-yl)phenyl]-2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.04358 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05086 199.6
[M+Na]+ 482.03280 211.6
[M-H]- 458.03630 205.3
[M+NH4]+ 477.07740 205.1
[M+K]+ 498.00674 202.3
[M+H-H2O]+ 442.04084 188.8
[M+HCOO]- 504.04178 204.3
[M+CH3COO]- 518.05743 207.7
[M+Na-2H]- 480.01825 196.7
[M]+ 459.04303 206.0
[M]- 459.04413 206.0
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.