CID 77453

1,3-diethyl-1,3-bis(4-nitrophenyl)urea

Structural Information

Molecular Formula
C17H18N4O5
SMILES
CCN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)N(CC)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N4O5/c1-3-18(13-5-9-15(10-6-13)20(23)24)17(22)19(4-2)14-7-11-16(12-8-14)21(25)26/h5-12H,3-4H2,1-2H3
InChIKey
PJTRUXHYQYQMTG-UHFFFAOYSA-N
Compound name
1,3-diethyl-1,3-bis(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.12772 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13500 182.4
[M+Na]+ 381.11694 184.0
[M-H]- 357.12044 190.6
[M+NH4]+ 376.16154 192.6
[M+K]+ 397.09088 175.5
[M+H-H2O]+ 341.12498 181.4
[M+HCOO]- 403.12592 208.7
[M+CH3COO]- 417.14157 213.1
[M+Na-2H]- 379.10239 187.9
[M]+ 358.12717 180.9
[M]- 358.12827 180.9
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.