CID 3782019

618879-96-2

Structural Information

Molecular Formula
C19H20N4O4S
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3)OC
InChI
InChI=1S/C19H20N4O4S/c1-4-9-23-18(15-6-5-10-27-15)21-22-19(23)28-12-17(24)20-13-7-8-14(25-2)16(11-13)26-3/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,24)
InChIKey
GOSWGCPKFFULJN-UHFFFAOYSA-N
Compound name
N-(3,4-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1205 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12778 193.7
[M+Na]+ 423.10972 203.3
[M-H]- 399.11322 202.2
[M+NH4]+ 418.15432 203.6
[M+K]+ 439.08366 199.6
[M+H-H2O]+ 383.11776 184.9
[M+HCOO]- 445.11870 212.5
[M+CH3COO]- 459.13435 220.6
[M+Na-2H]- 421.09517 191.8
[M]+ 400.11995 203.8
[M]- 400.12105 203.8
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.