CID 1988727

577698-90-9

Structural Information

Molecular Formula
C18H17N5O3S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N)C3=CC=CO3
InChI
InChI=1S/C18H17N5O3S/c1-2-9-23-17(14-4-3-10-26-14)21-22-18(23)27-11-15(24)20-13-7-5-12(6-8-13)16(19)25/h2-8,10H,1,9,11H2,(H2,19,25)(H,20,24)
InChIKey
RAGDYOPSTDHWQR-UHFFFAOYSA-N
Compound name
4-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.10522 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11250 189.8
[M+Na]+ 406.09444 198.2
[M-H]- 382.09794 197.8
[M+NH4]+ 401.13904 199.4
[M+K]+ 422.06838 193.6
[M+H-H2O]+ 366.10248 180.7
[M+HCOO]- 428.10342 208.2
[M+CH3COO]- 442.11907 219.3
[M+Na-2H]- 404.07989 187.8
[M]+ 383.10467 194.9
[M]- 383.10577 194.9
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.