CID 9574848

Chembl3091847

Structural Information

Molecular Formula
C9H12N2OS
SMILES
CC(C)/C=N/NC(=O)C1=CC=CS1
InChI
InChI=1S/C9H12N2OS/c1-7(2)6-10-11-9(12)8-4-3-5-13-8/h3-7H,1-2H3,(H,11,12)/b10-6+
InChIKey
WPFPUAJGSHQSSJ-UXBLZVDNSA-N
Compound name
N-[(E)-2-methylpropylideneamino]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

196.06703 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07431 144.5
[M+Na]+ 219.05625 150.9
[M-H]- 195.05975 149.6
[M+NH4]+ 214.10085 166.1
[M+K]+ 235.03019 149.2
[M+H-H2O]+ 179.06429 137.8
[M+HCOO]- 241.06523 166.3
[M+CH3COO]- 255.08088 188.1
[M+Na-2H]- 217.04170 145.8
[M]+ 196.06648 146.3
[M]- 196.06758 146.3
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

patents stripe