CID 9554221

50529-13-0

Structural Information

Molecular Formula
C12H14BrN3O
SMILES
CN\1CCC/C1=N\C(=O)NC2=CC(=CC=C2)Br
InChI
InChI=1S/C12H14BrN3O/c1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,17)/b15-11+
InChIKey
LTIWRGIXSRDVKN-RVDMUPIBSA-N
Compound name
(3E)-1-(3-bromophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.032 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.03928 160.0
[M+Na]+ 318.02122 169.3
[M-H]- 294.02472 168.9
[M+NH4]+ 313.06582 179.5
[M+K]+ 333.99516 158.0
[M+H-H2O]+ 278.02926 157.6
[M+HCOO]- 340.03020 182.2
[M+CH3COO]- 354.04585 202.2
[M+Na-2H]- 316.00667 164.2
[M]+ 295.03145 175.9
[M]- 295.03255 175.9
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.