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]+ 220.108046 148.4
[M+Na]+ 242.089988 153.9
[M-H]- 218.093494 150.1
[M+NH4]+ 237.134593 162.3
[M+K]+ 258.063928 150.4
[M+H-H2O]+ 202.098030 139.7
[M+HCOO]- 264.098971 166.8
[M+CH3COO]- 278.114621 185.5
[M+Na-2H]- 240.075436 153.2
[M]+ 219.10022142 142.8
[M]- 219.10131858 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