CID 6448504

Brn 5435046

Structural Information

Molecular Formula
C13H8ClNO2
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)/C(=C\C#N)/O2)Cl
InChI
InChI=1S/C13H8ClNO2/c1-8-2-4-9(5-3-8)13-11(14)12(16)10(17-13)6-7-15/h2-6H,1H3/b10-6+
InChIKey
DCPKZYKCEYPEFB-UXBLZVDNSA-N
Compound name
(2E)-2-[4-chloro-5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.02435 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03163 154.6
[M+Na]+ 268.01357 168.2
[M-H]- 244.01707 161.4
[M+NH4]+ 263.05817 172.0
[M+K]+ 283.98751 161.8
[M+H-H2O]+ 228.02161 142.8
[M+HCOO]- 290.02255 170.7
[M+CH3COO]- 304.03820 201.8
[M+Na-2H]- 265.99902 156.9
[M]+ 245.02380 152.8
[M]- 245.02490 152.8
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

No patent data available for this compound.