CID 2823549

Maybridge3_004080

Structural Information

Molecular Formula
C21H18N4O2S
SMILES
CN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)OC)C3=CC4=C(C=C3)N=CC=C4
InChI
InChI=1S/C21H18N4O2S/c1-25-19(17-9-10-18-16(12-17)4-3-11-22-18)23-24-21(25)28-13-14-5-7-15(8-6-14)20(26)27-2/h3-12H,13H2,1-2H3
InChIKey
DGGAEERSYZLZJQ-UHFFFAOYSA-N
Compound name
methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

390.11505 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12233 193.1
[M+Na]+ 413.10427 204.3
[M-H]- 389.10777 199.8
[M+NH4]+ 408.14887 202.6
[M+K]+ 429.07821 197.0
[M+H-H2O]+ 373.11231 182.6
[M+HCOO]- 435.11325 207.8
[M+CH3COO]- 449.12890 203.0
[M+Na-2H]- 411.08972 194.2
[M]+ 390.11450 200.0
[M]- 390.11560 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.