CID 9554219

Brn 0425223

Structural Information

Molecular Formula
C12H14N4O3
SMILES
CN\1CCC/C1=N\C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H14N4O3/c1-15-8-2-3-11(15)14-12(17)13-9-4-6-10(7-5-9)16(18)19/h4-7H,2-3,8H2,1H3,(H,13,17)/b14-11+
InChIKey
VAODBZOYKXWEQR-SDNWHVSQSA-N
Compound name
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1066 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11388 156.7
[M+Na]+ 285.09582 161.1
[M-H]- 261.09932 163.3
[M+NH4]+ 280.14042 172.5
[M+K]+ 301.06976 155.1
[M+H-H2O]+ 245.10386 152.7
[M+HCOO]- 307.10480 182.4
[M+CH3COO]- 321.12045 194.1
[M+Na-2H]- 283.08127 161.9
[M]+ 262.10605 152.3
[M]- 262.10715 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.