CID 18469964

2-chloro-4-methyl-5-nitropyrimidine

Structural Information

Molecular Formula
C5H4ClN3O2
SMILES
CC1=NC(=NC=C1[N+](=O)[O-])Cl
InChI
InChI=1S/C5H4ClN3O2/c1-3-4(9(10)11)2-7-5(6)8-3/h2H,1H3
InChIKey
IJVDFYRAYUHAIL-UHFFFAOYSA-N
Compound name
2-chloro-4-methyl-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

172.9992 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.00648 128.7
[M+Na]+ 195.98842 138.9
[M-H]- 171.99192 130.3
[M+NH4]+ 191.03302 146.7
[M+K]+ 211.96236 132.4
[M+H-H2O]+ 155.99646 127.4
[M+HCOO]- 217.99740 148.5
[M+CH3COO]- 232.01305 172.1
[M+Na-2H]- 193.97387 138.3
[M]+ 172.99865 129.5
[M]- 172.99975 129.5
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