CID 80563451

1-(3-methylphenyl)-3-[(pyrrolidin-3-yl)methyl]urea hydrochloride

Structural Information

Molecular Formula
C13H19N3O
SMILES
CC1=CC(=CC=C1)NC(=O)NCC2CCNC2
InChI
InChI=1S/C13H19N3O/c1-10-3-2-4-12(7-10)16-13(17)15-9-11-5-6-14-8-11/h2-4,7,11,14H,5-6,8-9H2,1H3,(H2,15,16,17)
InChIKey
AGPZAASKSFRPPC-UHFFFAOYSA-N
Compound name
1-(3-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.15282 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.16010 154.2
[M+Na]+ 256.14204 157.9
[M-H]- 232.14554 157.5
[M+NH4]+ 251.18664 170.8
[M+K]+ 272.11598 154.2
[M+H-H2O]+ 216.15008 146.1
[M+HCOO]- 278.15102 175.5
[M+CH3COO]- 292.16667 191.5
[M+Na-2H]- 254.12749 156.9
[M]+ 233.15227 148.4
[M]- 233.15337 148.4
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.