CID 5343075

Mls000769023

Structural Information

Molecular Formula
C13H16N4OS
SMILES
CC1=C(C(=NN1)C)CCC(=O)N/N=C/C2=CC=CS2
InChI
InChI=1S/C13H16N4OS/c1-9-12(10(2)16-15-9)5-6-13(18)17-14-8-11-4-3-7-19-11/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)/b14-8+
InChIKey
VODBTUMWVHMUGD-RIYZIHGNSA-N
Compound name
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-thiophen-2-ylmethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

276.1045 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11178 163.3
[M+Na]+ 299.09372 172.3
[M-H]- 275.09722 168.9
[M+NH4]+ 294.13832 180.8
[M+K]+ 315.06766 167.8
[M+H-H2O]+ 259.10176 155.3
[M+HCOO]- 321.10270 185.1
[M+CH3COO]- 335.11835 199.9
[M+Na-2H]- 297.07917 163.3
[M]+ 276.10395 167.2
[M]- 276.10505 167.2
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.