CID 5275098

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

Structural Information

Molecular Formula
C20H14ClN5O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl
InChI
InChI=1S/C20H14ClN5O3S/c21-15-10-13(19(28)29)8-9-16(15)22-18(27)11-30-20-23-24-25-26(20)17-7-3-5-12-4-1-2-6-14(12)17/h1-10H,11H2,(H,22,27)(H,28,29)
InChIKey
DFGUSJQUOILMSB-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.0506 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05788 196.5
[M+Na]+ 462.03982 206.7
[M-H]- 438.04332 202.1
[M+NH4]+ 457.08442 203.6
[M+K]+ 478.01376 198.8
[M+H-H2O]+ 422.04786 187.0
[M+HCOO]- 484.04880 205.9
[M+CH3COO]- 498.06445 205.1
[M+Na-2H]- 460.02527 198.4
[M]+ 439.05005 203.2
[M]- 439.05115 203.2
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.