CID 9589547

Semicarbazide, 1-((1-methyl-2-pyrrolyl)methylene)-4-(p-nitrophenyl)-

Structural Information

Molecular Formula
C13H13N5O3
SMILES
CN1C=CC=C1/C=N/NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H13N5O3/c1-17-8-2-3-12(17)9-14-16-13(19)15-10-4-6-11(7-5-10)18(20)21/h2-9H,1H3,(H2,15,16,19)/b14-9+
InChIKey
OKOIYEAPESBBQZ-NTEUORMPSA-N
Compound name
1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.10184 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10912 160.8
[M+Na]+ 310.09106 165.6
[M-H]- 286.09456 167.9
[M+NH4]+ 305.13566 175.3
[M+K]+ 326.06500 159.1
[M+H-H2O]+ 270.09910 156.0
[M+HCOO]- 332.10004 190.0
[M+CH3COO]- 346.11569 201.4
[M+Na-2H]- 308.07651 168.2
[M]+ 287.10129 158.8
[M]- 287.10239 158.8
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.