CID 1997304

587009-50-5

Structural Information

Molecular Formula
C19H20N4O2S2
SMILES
CCOC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3
InChI
InChI=1S/C19H20N4O2S2/c1-3-11-23-18(16-10-7-12-26-16)21-22-19(23)27-13-17(24)20-14-8-5-6-9-15(14)25-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,20,24)
InChIKey
ZQGQCCBZMXPVPL-UHFFFAOYSA-N
Compound name
N-(2-ethoxyphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.10278 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11006 192.1
[M+Na]+ 423.09200 202.1
[M-H]- 399.09550 199.4
[M+NH4]+ 418.13660 204.0
[M+K]+ 439.06594 195.1
[M+H-H2O]+ 383.10004 184.1
[M+HCOO]- 445.10098 206.3
[M+CH3COO]- 459.11663 202.1
[M+Na-2H]- 421.07745 188.8
[M]+ 400.10223 199.7
[M]- 400.10333 199.7
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.