CID 39689

Xilobam

Structural Information

Molecular Formula
C14H19N3O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)N=C2CCCN2C
InChI
InChI=1S/C14H19N3O/c1-10-6-4-7-11(2)13(10)16-14(18)15-12-8-5-9-17(12)3/h4,6-7H,5,8-9H2,1-3H3,(H,16,18)
InChIKey
PAXRPWSXCPTPCA-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

292
Patents

245.15282 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.160096 158.0
[M+Na]+ 268.142038 164.4
[M-H]- 244.145544 164.8
[M+NH4]+ 263.186643 176.2
[M+K]+ 284.115978 161.6
[M+H-H2O]+ 228.150080 149.9
[M+HCOO]- 290.151021 182.2
[M+CH3COO]- 304.166671 200.3
[M+Na-2H]- 266.127486 159.6
[M]+ 245.15227142 156.3
[M]- 245.15336858 156.3
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

patents stripe