CID 16221915

4-[[2-[[5-bromo-4-(7-methoxy-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid

Structural Information

Molecular Formula
C22H16BrClN4O4S
SMILES
COC1=CC2=C(C=CC=C2N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl)C=C1
InChI
InChI=1S/C22H16BrClN4O4S/c1-32-14-7-5-12-3-2-4-18(15(12)10-14)28-21(23)26-27-22(28)33-11-19(29)25-17-8-6-13(20(30)31)9-16(17)24/h2-10H,11H2,1H3,(H,25,29)(H,30,31)
InChIKey
MTXUUFDBVZZNPE-UHFFFAOYSA-N
Compound name
4-[[2-[[5-bromo-4-(7-methoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.97644 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.98372 202.9
[M+Na]+ 568.96566 215.6
[M-H]- 544.96916 212.3
[M+NH4]+ 564.01026 211.8
[M+K]+ 584.93960 201.7
[M+H-H2O]+ 528.97370 201.0
[M+HCOO]- 590.97464 211.5
[M+CH3COO]- 604.99029 213.4
[M+Na-2H]- 566.95111 204.8
[M]+ 545.97589 229.9
[M]- 545.97699 229.9
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.