CID 1264896

586992-64-5

Structural Information

Molecular Formula
C17H17N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N)C3=CC=CO3
InChI
InChI=1S/C17H17N5O3S/c1-2-22-16(13-4-3-9-25-13)20-21-17(22)26-10-14(23)19-12-7-5-11(6-8-12)15(18)24/h3-9H,2,10H2,1H3,(H2,18,24)(H,19,23)
InChIKey
LTUYKMWRPFSPTM-UHFFFAOYSA-N
Compound name
4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.10522 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11250 185.6
[M+Na]+ 394.09444 194.3
[M-H]- 370.09794 193.8
[M+NH4]+ 389.13904 195.9
[M+K]+ 410.06838 190.5
[M+H-H2O]+ 354.10248 176.7
[M+HCOO]- 416.10342 204.3
[M+CH3COO]- 430.11907 217.1
[M+Na-2H]- 392.07989 184.2
[M]+ 371.10467 191.2
[M]- 371.10577 191.2
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.