CID 11711569

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

Structural Information

Molecular Formula
C21H23N5O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=CC(=C3C)C(=O)OC)C
InChI
InChI=1S/C21H23N5O3S/c1-12-9-13(2)19(14(3)10-12)26-21(23-24-25-26)30-11-18(27)22-17-8-6-7-16(15(17)4)20(28)29-5/h6-10H,11H2,1-5H3,(H,22,27)
InChIKey
MJWBJPZDIMVRJK-UHFFFAOYSA-N
Compound name
methyl 2-methyl-3-[[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

425.15216 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.15944 202.8
[M+Na]+ 448.14138 212.0
[M-H]- 424.14488 209.0
[M+NH4]+ 443.18598 210.0
[M+K]+ 464.11532 206.0
[M+H-H2O]+ 408.14942 192.6
[M+HCOO]- 470.15036 216.7
[M+CH3COO]- 484.16601 230.1
[M+Na-2H]- 446.12683 199.0
[M]+ 425.15161 209.9
[M]- 425.15271 209.9
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.