CID 9589552

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

Structural Information

Molecular Formula
C13H13BrN4O
SMILES
CN1C=CC=C1/C=N/NC(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H13BrN4O/c1-18-8-2-3-12(18)9-15-17-13(19)16-11-6-4-10(14)5-7-11/h2-9H,1H3,(H2,16,17,19)/b15-9+
InChIKey
IXWWJOCFEJXPSN-OQLLNIDSSA-N
Compound name
1-(4-bromophenyl)-3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.02728 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03456 163.6
[M+Na]+ 343.01650 173.2
[M-H]- 319.02000 172.9
[M+NH4]+ 338.06110 181.7
[M+K]+ 358.99044 161.2
[M+H-H2O]+ 303.02454 160.0
[M+HCOO]- 365.02548 189.0
[M+CH3COO]- 379.04113 209.1
[M+Na-2H]- 341.00195 169.7
[M]+ 320.02673 181.6
[M]- 320.02783 181.6
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.