CID 3070102

Brn 5005909

Structural Information

Molecular Formula
C9H12ClN3
SMILES
CC1=NC(=C(C(=N1)Cl)CC=C)NC
InChI
InChI=1S/C9H12ClN3/c1-4-5-7-8(10)12-6(2)13-9(7)11-3/h4H,1,5H2,2-3H3,(H,11,12,13)
InChIKey
MPFXSVYHELXCRV-UHFFFAOYSA-N
Compound name
6-chloro-N,2-dimethyl-5-prop-2-enylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.07198 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07926 141.9
[M+Na]+ 220.06120 152.3
[M-H]- 196.06470 143.2
[M+NH4]+ 215.10580 159.9
[M+K]+ 236.03514 147.6
[M+H-H2O]+ 180.06924 135.4
[M+HCOO]- 242.07018 160.3
[M+CH3COO]- 256.08583 187.9
[M+Na-2H]- 218.04665 147.8
[M]+ 197.07143 144.3
[M]- 197.07253 144.3
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.