CID 16078025

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

Structural Information

Molecular Formula
C21H17Cl2N5O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC=CC=C3Cl)Cl)C(=O)O
InChI
InChI=1S/C21H17Cl2N5O3S/c1-21(2,19(30)31)10-9-13-7-8-16(15(23)11-13)24-18(29)12-32-20-25-26-27-28(20)17-6-4-3-5-14(17)22/h3-8,11H,12H2,1-2H3,(H,24,29)(H,30,31)
InChIKey
AODFJXAAIXAUIU-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(2-chlorophenyl)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

489.0429 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.05018 214.1
[M+Na]+ 512.03212 223.5
[M-H]- 488.03562 214.6
[M+NH4]+ 507.07672 217.5
[M+K]+ 528.00606 215.3
[M+H-H2O]+ 472.04016 198.4
[M+HCOO]- 534.04110 210.8
[M+CH3COO]- 548.05675 233.4
[M+Na-2H]- 510.01757 209.8
[M]+ 489.04235 213.3
[M]- 489.04345 213.3
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.