CID 53477779

Box b

Structural Information

Molecular Formula
C9H10N2O2
SMILES
CC\1=C(C(=O)N/C1=C\C(=O)N)C=C
InChI
InChI=1S/C9H10N2O2/c1-3-6-5(2)7(4-8(10)12)11-9(6)13/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4-
InChIKey
JJDLLVZMTMEVBY-DAXSKMNVSA-N
Compound name
(2Z)-2-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

178.07423 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08151 138.2
[M+Na]+ 201.06345 146.8
[M-H]- 177.06695 139.2
[M+NH4]+ 196.10805 157.9
[M+K]+ 217.03739 143.0
[M+H-H2O]+ 161.07149 132.6
[M+HCOO]- 223.07243 159.8
[M+CH3COO]- 237.08808 180.3
[M+Na-2H]- 199.04890 138.6
[M]+ 178.07368 134.6
[M]- 178.07478 134.6
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