CID 5388440

Nsc636121

Structural Information

Molecular Formula
C18H20N6O4
SMILES
CCCCNC(=O)NNC(=O)C1=NC=NC(=C1)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H20N6O4/c1-2-3-9-19-18(26)23-22-17(25)16-11-14(20-12-21-16)8-7-13-5-4-6-15(10-13)24(27)28/h4-8,10-12H,2-3,9H2,1H3,(H,22,25)(H2,19,23,26)/b8-7+
InChIKey
ZMNZOGJJPMVXLR-BQYQJAHWSA-N
Compound name
1-butyl-3-[[6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-4-carbonyl]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1546 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16188 186.9
[M+Na]+ 407.14382 189.2
[M-H]- 383.14732 190.6
[M+NH4]+ 402.18842 193.5
[M+K]+ 423.11776 181.0
[M+H-H2O]+ 367.15186 180.3
[M+HCOO]- 429.15280 210.3
[M+CH3COO]- 443.16845 217.7
[M+Na-2H]- 405.12927 193.3
[M]+ 384.15405 184.4
[M]- 384.15515 184.4
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.