CID 11368995

Kr-32568

Structural Information

Molecular Formula
C13H12FN3O2
SMILES
CC1=C(C=C(C=C1)F)C2=CC=C(O2)C(=O)N=C(N)N
InChI
InChI=1S/C13H12FN3O2/c1-7-2-3-8(14)6-9(7)10-4-5-11(19-10)12(18)17-13(15)16/h2-6H,1H3,(H4,15,16,17,18)
InChIKey
DTLDHYBZLVASJQ-UHFFFAOYSA-N
Compound name
N-(diaminomethylidene)-5-(5-fluoro-2-methylphenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

28
Patents

261.09137 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.098646 159.3
[M+Na]+ 284.080588 166.9
[M-H]- 260.084094 166.7
[M+NH4]+ 279.125193 175.8
[M+K]+ 300.054528 164.9
[M+H-H2O]+ 244.088630 150.8
[M+HCOO]- 306.089571 184.8
[M+CH3COO]- 320.105221 204.5
[M+Na-2H]- 282.066036 160.5
[M]+ 261.09082142 157.3
[M]- 261.09191858 157.3
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