CID 17747875

Aminocyclopyrachlor

Structural Information

Molecular Formula
C8H8ClN3O2
SMILES
C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)O
InChI
InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)
InChIKey
KWAIHLIXESXTJL-UHFFFAOYSA-N
Compound name
6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

8
References

8514
Patents

213.0305 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03778 144.2
[M+Na]+ 236.01972 155.7
[M-H]- 212.02322 147.8
[M+NH4]+ 231.06432 155.5
[M+K]+ 251.99366 149.7
[M+H-H2O]+ 196.02776 137.5
[M+HCOO]- 258.02870 161.1
[M+CH3COO]- 272.04435 188.5
[M+Na-2H]- 234.00517 148.1
[M]+ 213.02995 146.8
[M]- 213.03105 146.8
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