CID 16078059

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

Structural Information

Molecular Formula
C25H23Cl2N5O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)CC4CC4)Cl)Cl)C(=O)O
InChI
InChI=1S/C25H23Cl2N5O3S/c1-25(2,23(34)35)10-9-16-5-7-20(18(26)12-16)28-22(33)14-36-24-29-30-31-32(24)21-8-6-17(13-19(21)27)11-15-3-4-15/h5-8,12-13,15H,3-4,11,14H2,1-2H3,(H,28,33)(H,34,35)
InChIKey
CAWAGRBIAACMRJ-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-[2-chloro-4-(cyclopropylmethyl)phenyl]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

543.08984 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.09712 216.5
[M+Na]+ 566.07906 229.9
[M-H]- 542.08256 220.7
[M+NH4]+ 561.12366 216.0
[M+K]+ 582.05300 217.4
[M+H-H2O]+ 526.08710 204.1
[M+HCOO]- 588.08804 215.4
[M+CH3COO]- 602.10369 221.4
[M+Na-2H]- 564.06451 212.7
[M]+ 543.08929 219.8
[M]- 543.09039 219.8
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.