CID 5004246

585557-45-5

Structural Information

Molecular Formula
C19H18N4O4S
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C19H18N4O4S/c1-3-10-23-17(15-5-4-11-27-15)21-22-19(23)28-12-16(24)20-14-8-6-13(7-9-14)18(25)26-2/h3-9,11H,1,10,12H2,2H3,(H,20,24)
InChIKey
AFUPEZPSHMFNLO-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1049 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11218 193.7
[M+Na]+ 421.09412 202.5
[M-H]- 397.09762 202.0
[M+NH4]+ 416.13872 203.3
[M+K]+ 437.06806 198.7
[M+H-H2O]+ 381.10216 184.8
[M+HCOO]- 443.10310 211.7
[M+CH3COO]- 457.11875 219.0
[M+Na-2H]- 419.07957 191.4
[M]+ 398.10435 202.0
[M]- 398.10545 202.0
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.