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]+ 372.14888 187.9
[M+Na]+ 394.13082 196.6
[M-H]- 370.13432 197.6
[M+NH4]+ 389.17542 199.3
[M+K]+ 410.10476 193.7
[M+H-H2O]+ 354.13886 178.5
[M+HCOO]- 416.13980 207.9
[M+CH3COO]- 430.15545 221.2
[M+Na-2H]- 392.11627 187.0
[M]+ 371.14105 195.8
[M]- 371.14215 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.