CID 42067

Coumarin, 4-cyclohexylamino-3-nitro-

Structural Information

Molecular Formula
C15H16N2O4
SMILES
C1CCC(CC1)NC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H16N2O4/c18-15-14(17(19)20)13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-15/h4-5,8-10,16H,1-3,6-7H2
InChIKey
KJQQNAKIGJWQDB-UHFFFAOYSA-N
Compound name
4-(cyclohexylamino)-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.111 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11828 161.1
[M+Na]+ 311.10022 165.7
[M-H]- 287.10372 168.7
[M+NH4]+ 306.14482 174.6
[M+K]+ 327.07416 159.4
[M+H-H2O]+ 271.10826 157.3
[M+HCOO]- 333.10920 182.1
[M+CH3COO]- 347.12485 197.2
[M+Na-2H]- 309.08567 169.3
[M]+ 288.11045 157.1
[M]- 288.11155 157.1
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