CID 97104

73840-54-7

Structural Information

Molecular Formula
C12H13ClN4
SMILES
C1=CC=C(C=C1)CCNC2=C(C(=NC=N2)Cl)N
InChI
InChI=1S/C12H13ClN4/c13-11-10(14)12(17-8-16-11)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H,15,16,17)
InChIKey
WPZRECFJUHBCHG-UHFFFAOYSA-N
Compound name
6-chloro-4-N-(2-phenylethyl)pyrimidine-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

248.08287 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09015 154.4
[M+Na]+ 271.07209 162.8
[M-H]- 247.07559 157.8
[M+NH4]+ 266.11669 169.0
[M+K]+ 287.04603 156.7
[M+H-H2O]+ 231.08013 145.7
[M+HCOO]- 293.08107 173.5
[M+CH3COO]- 307.09672 165.9
[M+Na-2H]- 269.05754 161.6
[M]+ 248.08232 154.3
[M]- 248.08342 154.3
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

patents stripe