CID 16222017

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

Structural Information

Molecular Formula
C25H20BrClN4O3S
SMILES
CC1=C(C2=CC=CC=C2C(=C1)C3CC3)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl
InChI
InChI=1S/C25H20BrClN4O3S/c1-13-10-18(14-6-7-14)16-4-2-3-5-17(16)22(13)31-24(26)29-30-25(31)35-12-21(32)28-20-9-8-15(23(33)34)11-19(20)27/h2-5,8-11,14H,6-7,12H2,1H3,(H,28,32)(H,33,34)
InChIKey
VBXCFEODGAHSJP-UHFFFAOYSA-N
Compound name
4-[[2-[[5-bromo-4-(4-cyclopropyl-2-methylnaphthalen-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

570.0128 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.02008 208.7
[M+Na]+ 593.00202 222.3
[M-H]- 569.00552 220.2
[M+NH4]+ 588.04662 212.7
[M+K]+ 608.97596 206.4
[M+H-H2O]+ 553.01006 207.5
[M+HCOO]- 615.01100 217.2
[M+CH3COO]- 629.02665 218.3
[M+Na-2H]- 590.98747 208.6
[M]+ 570.01225 235.4
[M]- 570.01335 235.4
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.