CID 5275097

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

Structural Information

Molecular Formula
C21H16ClN5O3S
SMILES
COC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC=CC4=CC=CC=C43)Cl
InChI
InChI=1S/C21H16ClN5O3S/c1-30-20(29)14-9-10-17(16(22)11-14)23-19(28)12-31-21-24-25-26-27(21)18-8-4-6-13-5-2-3-7-15(13)18/h2-11H,12H2,1H3,(H,23,28)
InChIKey
CHVWRVFJJGCXDY-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-[[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.06622 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07350 202.0
[M+Na]+ 476.05544 212.3
[M-H]- 452.05894 208.7
[M+NH4]+ 471.10004 209.2
[M+K]+ 492.02938 204.9
[M+H-H2O]+ 436.06348 191.8
[M+HCOO]- 498.06442 212.5
[M+CH3COO]- 512.08007 210.8
[M+Na-2H]- 474.04089 203.5
[M]+ 453.06567 210.6
[M]- 453.06677 210.6
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.