CID 11597479

Methyl 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

Structural Information

Molecular Formula
C20H20ClN5O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)OC)Cl)C
InChI
InChI=1S/C20H20ClN5O3S/c1-11-7-12(2)18(13(3)8-11)26-20(23-24-25-26)30-10-17(27)22-16-6-5-14(9-15(16)21)19(28)29-4/h5-9H,10H2,1-4H3,(H,22,27)
InChIKey
AQWDTRUPMKXZEA-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.09753 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10481 203.4
[M+Na]+ 468.08675 213.4
[M-H]- 444.09025 209.6
[M+NH4]+ 463.13135 210.7
[M+K]+ 484.06069 206.6
[M+H-H2O]+ 428.09479 193.7
[M+HCOO]- 490.09573 213.0
[M+CH3COO]- 504.11138 230.5
[M+Na-2H]- 466.07220 199.7
[M]+ 445.09698 212.1
[M]- 445.09808 212.1
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.