CID 16077782

3-chloro-4-[[2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-n-ethyl-benzamide

Structural Information

Molecular Formula
C19H18Cl2N6O2S
SMILES
CCNC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C)Cl)Cl
InChI
InChI=1S/C19H18Cl2N6O2S/c1-3-22-18(29)12-5-6-15(13(20)9-12)23-17(28)10-30-19-24-25-26-27(19)16-7-4-11(2)8-14(16)21/h4-9H,3,10H2,1-2H3,(H,22,29)(H,23,28)
InChIKey
NWJZWCGZKIKZRM-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0589 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.06618 203.6
[M+Na]+ 487.04812 212.7
[M-H]- 463.05162 208.9
[M+NH4]+ 482.09272 210.2
[M+K]+ 503.02206 204.8
[M+H-H2O]+ 447.05616 194.0
[M+HCOO]- 509.05710 209.3
[M+CH3COO]- 523.07275 233.0
[M+Na-2H]- 485.03357 201.3
[M]+ 464.05835 210.7
[M]- 464.05945 210.7
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.