CID 78010

4316-98-7

Structural Information

Molecular Formula
C4H5ClN4
SMILES
C1=NC(=C(C(=N1)Cl)N)N
InChI
InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
InChIKey
VNSFICAUILKARD-UHFFFAOYSA-N
Compound name
6-chloropyrimidine-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

349
Patents

144.02028 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.027556 125.5
[M+Na]+ 167.009498 136.0
[M-H]- 143.013004 126.2
[M+NH4]+ 162.054103 144.5
[M+K]+ 182.983438 132.2
[M+H-H2O]+ 127.017540 119.4
[M+HCOO]- 189.018481 145.2
[M+CH3COO]- 203.034131 176.1
[M+Na-2H]- 164.994946 133.0
[M]+ 144.01973142 123.7
[M]- 144.02082858 123.7
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