CID 6051655

Nsc634227

Structural Information

Molecular Formula
C12H9NO3
SMILES
C#CC1=CC(=CC=C1)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H9NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h1,3-8H,(H,13,14)(H,15,16)/b7-6+
InChIKey
KYXCLGDXZKCWBH-VOTSOKGWSA-N
Compound name
(E)-4-(3-ethynylanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

215.05824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06552 152.2
[M+Na]+ 238.04746 161.0
[M-H]- 214.05096 153.0
[M+NH4]+ 233.09206 167.5
[M+K]+ 254.02140 156.4
[M+H-H2O]+ 198.05550 140.1
[M+HCOO]- 260.05644 168.8
[M+CH3COO]- 274.07209 193.7
[M+Na-2H]- 236.03291 154.1
[M]+ 215.05769 145.5
[M]- 215.05879 145.5
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