CID 16077781

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

Structural Information

Molecular Formula
C18H16Cl2N6O2S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC)Cl)Cl
InChI
InChI=1S/C18H16Cl2N6O2S/c1-10-3-6-15(13(20)7-10)26-18(23-24-25-26)29-9-16(27)22-14-5-4-11(8-12(14)19)17(28)21-2/h3-8H,9H2,1-2H3,(H,21,28)(H,22,27)
InChIKey
SDMFYLCKYJMHDD-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.04324 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.05052 199.7
[M+Na]+ 473.03246 209.1
[M-H]- 449.03596 205.0
[M+NH4]+ 468.07706 206.8
[M+K]+ 489.00640 201.5
[M+H-H2O]+ 433.04050 190.2
[M+HCOO]- 495.04144 205.7
[M+CH3COO]- 509.05709 207.8
[M+Na-2H]- 471.01791 197.8
[M]+ 450.04269 206.4
[M]- 450.04379 206.4
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.