CID 197984

5-benzoyl-2-iminohexahydropyrimidine

Structural Information

Molecular Formula
C11H13N3O2
SMILES
C1C(CN=C(N1)N)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C11H13N3O2/c12-11-13-6-9(7-14-11)16-10(15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,12,13,14)
InChIKey
UZNHIFDNRQDIOQ-UHFFFAOYSA-N
Compound name
(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

219.10077 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.10805 148.4
[M+Na]+ 242.08999 153.9
[M-H]- 218.09349 150.1
[M+NH4]+ 237.13459 162.3
[M+K]+ 258.06393 150.4
[M+H-H2O]+ 202.09803 139.7
[M+HCOO]- 264.09897 166.8
[M+CH3COO]- 278.11462 185.5
[M+Na-2H]- 240.07544 153.2
[M]+ 219.10022 142.8
[M]- 219.10132 142.8
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

patents stripe