CID 16077980

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

Structural Information

Molecular Formula
C21H16Cl3N5O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C21H16Cl3N5O3S/c1-21(2,19(31)32)9-8-12-6-7-15(14(23)10-12)25-17(30)11-33-20-26-27-28-29(20)16-5-3-4-13(22)18(16)24/h3-7,10H,11H2,1-2H3,(H,25,30)(H,31,32)
InChIKey
QMLCFWRALGABEZ-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(2,3-dichlorophenyl)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

523.00397 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.01125 216.7
[M+Na]+ 545.99319 226.5
[M-H]- 521.99669 216.7
[M+NH4]+ 541.03779 219.5
[M+K]+ 561.96713 218.4
[M+H-H2O]+ 506.00123 201.8
[M+HCOO]- 568.00217 209.0
[M+CH3COO]- 582.01782 237.8
[M+Na-2H]- 543.97864 211.3
[M]+ 523.00342 216.5
[M]- 523.00452 216.5
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.