CID 5275203

2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]sulfonylacetic acid

Structural Information

Molecular Formula
C21H21Cl2N5O5S2
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)CC(=O)O)Cl)Cl
InChI
InChI=1S/C21H21Cl2N5O5S2/c1-21(2,3)12-4-7-17(15(23)8-12)28-20(25-26-27-28)34-10-18(29)24-16-6-5-13(9-14(16)22)35(32,33)11-19(30)31/h4-9H,10-11H2,1-3H3,(H,24,29)(H,30,31)
InChIKey
CAWVDNRNDSJBDI-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.03613 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.04341 220.4
[M+Na]+ 580.02535 228.2
[M-H]- 556.02885 224.9
[M+NH4]+ 575.06995 223.0
[M+K]+ 595.99929 221.1
[M+H-H2O]+ 540.03339 213.6
[M+HCOO]- 602.03433 216.3
[M+CH3COO]- 616.04998 240.8
[M+Na-2H]- 578.01080 219.3
[M]+ 557.03558 229.0
[M]- 557.03668 229.0
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.