CID 5388689

Nsc638138

Structural Information

Molecular Formula
C11H6N2O2
SMILES
C1=CC(=CC(=C1)C#N)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C11H6N2O2/c12-6-9-3-1-2-8(4-9)5-10(7-13)11(14)15/h1-5H,(H,14,15)/b10-5+
InChIKey
SQFQFXZGRZGITH-BJMVGYQFSA-N
Compound name
(E)-2-cyano-3-(3-cyanophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

198.04292 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05020 160.0
[M+Na]+ 221.03214 169.4
[M-H]- 197.03564 162.6
[M+NH4]+ 216.07674 172.0
[M+K]+ 237.00608 165.5
[M+H-H2O]+ 181.04018 145.0
[M+HCOO]- 243.04112 171.1
[M+CH3COO]- 257.05677 214.4
[M+Na-2H]- 219.01759 160.4
[M]+ 198.04237 151.1
[M]- 198.04347 151.1
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