CID 49977

N-carbamoyl-n-nitroso-3-phenylalanine ethyl ester

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CCOC(=O)C(CC1=CC=CC=C1)N(C(=O)N)N=O
InChI
InChI=1S/C12H15N3O4/c1-2-19-11(16)10(15(14-18)12(13)17)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,13,17)
InChIKey
GZEIUZIEIRUPGE-UHFFFAOYSA-N
Compound name
ethyl 2-[carbamoyl(nitroso)amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.10626 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 159.4
[M+Na]+ 288.09548 163.3
[M-H]- 264.09898 164.8
[M+NH4]+ 283.14008 175.2
[M+K]+ 304.06942 164.6
[M+H-H2O]+ 248.10352 151.0
[M+HCOO]- 310.10446 185.8
[M+CH3COO]- 324.12011 207.7
[M+Na-2H]- 286.08093 161.9
[M]+ 265.10571 161.7
[M]- 265.10681 161.7
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.