CID 5970690

C-9154

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1=CC=C(C=C1)CC(=O)NC(=O)/C=C/C(=O)N
InChI
InChI=1S/C12H12N2O3/c13-10(15)6-7-11(16)14-12(17)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)(H,14,16,17)/b7-6+
InChIKey
RPPKWABVORYKHA-VOTSOKGWSA-N
Compound name
(E)-N'-(2-phenylacetyl)but-2-enediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

232.0848 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 152.4
[M+Na]+ 255.074018 157.2
[M-H]- 231.077524 155.1
[M+NH4]+ 250.118623 168.8
[M+K]+ 271.047958 154.9
[M+H-H2O]+ 215.082060 145.3
[M+HCOO]- 277.083001 175.9
[M+CH3COO]- 291.098651 193.0
[M+Na-2H]- 253.059466 154.8
[M]+ 232.08425142 150.2
[M]- 232.08534858 150.2
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

patents stripe