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]+ 277.111776 163.3
[M+Na]+ 299.093718 172.3
[M-H]- 275.097224 168.9
[M+NH4]+ 294.138323 180.8
[M+K]+ 315.067658 167.8
[M+H-H2O]+ 259.101760 155.3
[M+HCOO]- 321.102701 185.1
[M+CH3COO]- 335.118351 199.9
[M+Na-2H]- 297.079166 163.3
[M]+ 276.10395142 167.2
[M]- 276.10504858 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.