CID 135409040

Nsc655965

Structural Information

Molecular Formula
C17H18N2O4
SMILES
C1CCC(CC1)NC(=O)/N=C/C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C17H18N2O4/c20-15-12-8-4-5-9-14(12)23-16(21)13(15)10-18-17(22)19-11-6-2-1-3-7-11/h4-5,8-11,20H,1-3,6-7H2,(H,19,22)/b18-10+
InChIKey
LLUAAMMGLQMAEZ-VCHYOVAHSA-N
Compound name
(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxochromen-3-yl)methylidene]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 170.0
[M+Na]+ 337.11587 175.2
[M-H]- 313.11937 177.6
[M+NH4]+ 332.16047 183.2
[M+K]+ 353.08981 172.7
[M+H-H2O]+ 297.12391 161.4
[M+HCOO]- 359.12485 190.3
[M+CH3COO]- 373.14050 208.9
[M+Na-2H]- 335.10132 175.2
[M]+ 314.12610 167.8
[M]- 314.12720 167.8
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.