CID 479112

5-[(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C15H18N4O3
SMILES
CC1(OC2=C(O1)C(=CC(=C2)CC3=CN=C(N=C3N)N)OC)C
InChI
InChI=1S/C15H18N4O3/c1-15(2)21-11-6-8(5-10(20-3)12(11)22-15)4-9-7-18-14(17)19-13(9)16/h5-7H,4H2,1-3H3,(H4,16,17,18,19)
InChIKey
JPXGLDZHIYLUEH-UHFFFAOYSA-N
Compound name
5-[(7-methoxy-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.13788 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14516 171.4
[M+Na]+ 325.12710 181.8
[M-H]- 301.13060 178.1
[M+NH4]+ 320.17170 185.6
[M+K]+ 341.10104 180.1
[M+H-H2O]+ 285.13514 163.2
[M+HCOO]- 347.13608 191.4
[M+CH3COO]- 361.15173 183.3
[M+Na-2H]- 323.11255 176.0
[M]+ 302.13733 174.7
[M]- 302.13843 174.7
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.