CID 135770477

Semicarbazide, 4-(p-bromophenyl)-1-(2-pyrrolylmethylene)-

Structural Information

Molecular Formula
C12H11BrN4O
SMILES
C1=CNC(=C1)/C=N/NC(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrN4O/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKey
HFMITUAHPPTVEF-OVCLIPMQSA-N
Compound name
1-(4-bromophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.01163 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.01891 158.9
[M+Na]+ 329.00085 167.6
[M-H]- 305.00435 166.6
[M+NH4]+ 324.04545 176.5
[M+K]+ 344.97479 155.0
[M+H-H2O]+ 289.00889 155.4
[M+HCOO]- 351.00983 183.2
[M+CH3COO]- 365.02548 203.0
[M+Na-2H]- 326.98630 165.7
[M]+ 306.01108 174.4
[M]- 306.01218 174.4
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.