CID 3021572

4-pyrimidinamine, 6-chloro-5-nitro-n-2-propenyl-

Structural Information

Molecular Formula
C7H7ClN4O2
SMILES
C=CCNC1=C(C(=NC=N1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H7ClN4O2/c1-2-3-9-7-5(12(13)14)6(8)10-4-11-7/h2,4H,1,3H2,(H,9,10,11)
InChIKey
YMARENHHKMSOFK-UHFFFAOYSA-N
Compound name
6-chloro-5-nitro-N-prop-2-enylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.02576 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.03304 141.3
[M+Na]+ 237.01498 149.9
[M-H]- 213.01848 142.4
[M+NH4]+ 232.05958 157.1
[M+K]+ 252.98892 142.1
[M+H-H2O]+ 197.02302 139.2
[M+HCOO]- 259.02396 161.6
[M+CH3COO]- 273.03961 181.8
[M+Na-2H]- 235.00043 150.2
[M]+ 214.02521 141.3
[M]- 214.02631 141.3
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

No patent data available for this compound.