CID 3074849

(+)-2-hydroxy-3-(1-(1h-imidazol-4-yl)ethyl)benzenecarboximidamide hydrate

Structural Information

Molecular Formula
C12H14N4O
SMILES
CC(C1=C(C(=CC=C1)C(=N)N)O)C2=CN=CN2
InChI
InChI=1S/C12H14N4O/c1-7(10-5-15-6-16-10)8-3-2-4-9(11(8)17)12(13)14/h2-7,17H,1H3,(H3,13,14)(H,15,16)
InChIKey
JRLFZXVJJMRPLD-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[1-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

230.11676 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.124036 152.1
[M+Na]+ 253.105978 158.3
[M-H]- 229.109484 153.7
[M+NH4]+ 248.150583 166.7
[M+K]+ 269.079918 153.7
[M+H-H2O]+ 213.114020 144.0
[M+HCOO]- 275.114961 172.2
[M+CH3COO]- 289.130611 191.1
[M+Na-2H]- 251.091426 154.0
[M]+ 230.11621142 146.5
[M]- 230.11730858 146.5
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