CID 1081731

603978-80-9

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)N(C)C)C3=CC=CO3
InChI
InChI=1S/C18H21N5O2S/c1-4-23-17(15-6-5-11-25-15)20-21-18(23)26-12-16(24)19-13-7-9-14(10-8-13)22(2)3/h5-11H,4,12H2,1-3H3,(H,19,24)
InChIKey
SMWUWCLJMYBNFW-UHFFFAOYSA-N
Compound name
N-[4-(dimethylamino)phenyl]-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

6
References

0
Patents

371.1416 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.148876 187.9
[M+Na]+ 394.130818 196.6
[M-H]- 370.134324 197.6
[M+NH4]+ 389.175423 199.3
[M+K]+ 410.104758 193.7
[M+H-H2O]+ 354.138860 178.5
[M+HCOO]- 416.139801 207.9
[M+CH3COO]- 430.155451 221.2
[M+Na-2H]- 392.116266 187.0
[M]+ 371.14105142 195.8
[M]- 371.14214858 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.