CID 16077750

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(7-chloro-6-benzothiazolyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

Molecular Formula
C24H16Cl2N6O3S2
SMILES
C1=CC(=CC=C1CC(=O)O)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C5=C(C=C4)N=CS5)Cl)Cl
InChI
InChI=1S/C24H16Cl2N6O3S2/c25-16-10-15(14-3-1-13(2-4-14)9-21(34)35)5-6-17(16)28-20(33)11-36-24-29-30-31-32(24)19-8-7-18-23(22(19)26)37-12-27-18/h1-8,10,12H,9,11H2,(H,28,33)(H,34,35)
InChIKey
QFSJXLGGIUHXBH-UHFFFAOYSA-N
Compound name
2-[4-[3-chloro-4-[[2-[1-(7-chloro-1,3-benzothiazol-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.01025 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.01753 218.7
[M+Na]+ 592.99947 230.2
[M-H]- 569.00297 226.9
[M+NH4]+ 588.04407 222.8
[M+K]+ 608.97341 221.8
[M+H-H2O]+ 553.00751 211.5
[M+HCOO]- 615.00845 218.7
[M+CH3COO]- 629.02410 225.7
[M+Na-2H]- 590.98492 216.1
[M]+ 570.00970 228.9
[M]- 570.01080 228.9
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.