CID 16077736

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(2-chloro-4,6-dimethylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

Molecular Formula
C25H21Cl2N5O3S
SMILES
CC1=CC(=C(C(=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)C
InChI
InChI=1S/C25H21Cl2N5O3S/c1-14-9-15(2)24(20(27)10-14)32-25(29-30-31-32)36-13-22(33)28-21-8-7-18(12-19(21)26)17-5-3-16(4-6-17)11-23(34)35/h3-10,12H,11,13H2,1-2H3,(H,28,33)(H,34,35)
InChIKey
CVRBACLEYXAKRI-UHFFFAOYSA-N
Compound name
2-[4-[3-chloro-4-[[2-[1-(2-chloro-4,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0742 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.08148 221.5
[M+Na]+ 564.06342 230.7
[M-H]- 540.06692 228.7
[M+NH4]+ 559.10802 224.3
[M+K]+ 580.03736 221.9
[M+H-H2O]+ 524.07146 211.1
[M+HCOO]- 586.07240 224.3
[M+CH3COO]- 600.08805 227.9
[M+Na-2H]- 562.04887 216.7
[M]+ 541.07365 229.5
[M]- 541.07475 229.5
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.