CID 16077718

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

Structural Information

Molecular Formula
C23H17Cl2N5O3S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)C(=O)O)Cl)Cl
InChI
InChI=1S/C23H17Cl2N5O3S/c1-13-2-9-20(18(25)10-13)30-23(27-28-29-30)34-12-21(31)26-19-8-7-16(11-17(19)24)14-3-5-15(6-4-14)22(32)33/h2-11H,12H2,1H3,(H,26,31)(H,32,33)
InChIKey
PQJIXSRKWSFDFS-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0429 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.05018 212.7
[M+Na]+ 536.03212 222.1
[M-H]- 512.03562 219.8
[M+NH4]+ 531.07672 216.4
[M+K]+ 552.00606 213.5
[M+H-H2O]+ 496.04016 202.4
[M+HCOO]- 558.04110 216.1
[M+CH3COO]- 572.05675 219.7
[M+Na-2H]- 534.01757 209.5
[M]+ 513.04235 219.6
[M]- 513.04345 219.6
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.