CID 4286

N-(1-adamantyl)-n'-(4-guanidinobenzyl)urea

Structural Information

Molecular Formula
C19H27N5O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NCC4=CC=C(C=C4)N=C(N)N
InChI
InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)
InChIKey
YQPLKJCBEOVDBS-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

341.22156 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.22884 168.9
[M+Na]+ 364.21078 167.2
[M-H]- 340.21428 166.3
[M+NH4]+ 359.25538 187.4
[M+K]+ 380.18472 164.7
[M+H-H2O]+ 324.21882 161.1
[M+HCOO]- 386.21976 179.1
[M+CH3COO]- 400.23541 174.7
[M+Na-2H]- 362.19623 179.1
[M]+ 341.22101 164.6
[M]- 341.22211 164.6
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