CID 5275187

3-bromo-4-[[2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid

Structural Information

Molecular Formula
C17H13BrClN5O3S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)O)Br)Cl
InChI
InChI=1S/C17H13BrClN5O3S/c1-9-2-5-14(12(19)6-9)24-17(21-22-23-24)28-8-15(25)20-13-4-3-10(16(26)27)7-11(13)18/h2-7H,8H2,1H3,(H,20,25)(H,26,27)
InChIKey
ILPHMPVEDFVQPC-UHFFFAOYSA-N
Compound name
3-bromo-4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.9611 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.96838 184.2
[M+Na]+ 503.95032 197.0
[M-H]- 479.95382 191.7
[M+NH4]+ 498.99492 193.6
[M+K]+ 519.92426 182.4
[M+H-H2O]+ 463.95836 182.2
[M+HCOO]- 525.95930 192.1
[M+CH3COO]- 539.97495 195.3
[M+Na-2H]- 501.93577 185.2
[M]+ 480.96055 208.2
[M]- 480.96165 208.2
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.