CID 1990433

578718-71-5

Structural Information

Molecular Formula
C18H19ClN4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Cl)C)C)C3=CC=CO3
InChI
InChI=1S/C18H19ClN4O2S/c1-4-23-17(14-6-5-7-25-14)21-22-18(23)26-10-15(24)20-16-12(3)8-11(2)9-13(16)19/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKey
QPQKIKXUOHRYIF-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.09174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.09902 192.6
[M+Na]+ 413.08096 204.4
[M-H]- 389.08446 201.4
[M+NH4]+ 408.12556 204.4
[M+K]+ 429.05490 198.8
[M+H-H2O]+ 373.08900 184.4
[M+HCOO]- 435.08994 206.3
[M+CH3COO]- 449.10559 203.8
[M+Na-2H]- 411.06641 189.2
[M]+ 390.09119 202.6
[M]- 390.09229 202.6
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.