CID 16077991

3-butynoic acid, 4-[3-chloro-4-[[[[1-(5-chloro-6-quinolinyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

Molecular Formula
C24H18Cl2N6O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C4=C(C=C3)N=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C24H18Cl2N6O3S/c1-24(2,22(34)35)10-9-14-5-6-18(16(25)12-14)28-20(33)13-36-23-29-30-31-32(23)19-8-7-17-15(21(19)26)4-3-11-27-17/h3-8,11-12H,13H2,1-2H3,(H,28,33)(H,34,35)
InChIKey
FCLSXWQVDLBHHQ-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(5-chloroquinolin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.05383 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.06111 225.7
[M+Na]+ 563.04305 236.4
[M-H]- 539.04655 225.6
[M+NH4]+ 558.08765 226.8
[M+K]+ 579.01699 226.8
[M+H-H2O]+ 523.05109 209.3
[M+HCOO]- 585.05203 221.1
[M+CH3COO]- 599.06768 229.0
[M+Na-2H]- 561.02850 223.1
[M]+ 540.05328 226.6
[M]- 540.05438 226.6
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.