CID 135409039

Nsc655964

Structural Information

Molecular Formula
C15H16N2O4
SMILES
CCCCNC(=O)/N=C/C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C15H16N2O4/c1-2-3-8-16-15(20)17-9-11-13(18)10-6-4-5-7-12(10)21-14(11)19/h4-7,9,18H,2-3,8H2,1H3,(H,16,20)/b17-9+
InChIKey
MCTUYJBBQGGBFL-RQZCQDPDSA-N
Compound name
(3E)-1-butyl-3-[(4-hydroxy-2-oxochromen-3-yl)methylidene]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.111 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11828 164.5
[M+Na]+ 311.10022 172.3
[M-H]- 287.10372 170.0
[M+NH4]+ 306.14482 179.6
[M+K]+ 327.07416 170.2
[M+H-H2O]+ 271.10826 156.9
[M+HCOO]- 333.10920 188.4
[M+CH3COO]- 347.12485 205.5
[M+Na-2H]- 309.08567 171.0
[M]+ 288.11045 168.4
[M]- 288.11155 168.4
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.