CID 5412185

Ethyl 3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate

Structural Information

Molecular Formula
C12H11BrN2O2
SMILES
CCOC(=O)/C(=C/NC1=CC=C(C=C1)Br)/C#N
InChI
InChI=1S/C12H11BrN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+
InChIKey
CERDTJDPHMXSTI-CMDGGOBGSA-N
Compound name
ethyl (E)-3-(4-bromoanilino)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

294.0004 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00768 157.5
[M+Na]+ 316.98962 168.7
[M-H]- 292.99312 161.4
[M+NH4]+ 312.03422 174.0
[M+K]+ 332.96356 156.8
[M+H-H2O]+ 276.99766 149.3
[M+HCOO]- 338.99860 176.9
[M+CH3COO]- 353.01425 209.6
[M+Na-2H]- 314.97507 161.6
[M]+ 293.99985 169.5
[M]- 294.00095 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe