CID 81752

7319-45-1

Structural Information

Molecular Formula
C11H12N4
SMILES
C1=CC=C(C=C1)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C11H12N4/c12-10-9(7-14-11(13)15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,12,13,14,15)
InChIKey
XHPZVBGIPQQTQW-UHFFFAOYSA-N
Compound name
5-benzylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

315
Patents

200.1062 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11348 143.8
[M+Na]+ 223.09542 152.2
[M-H]- 199.09892 147.4
[M+NH4]+ 218.14002 159.4
[M+K]+ 239.06936 147.5
[M+H-H2O]+ 183.10346 135.1
[M+HCOO]- 245.10440 167.5
[M+CH3COO]- 259.12005 156.1
[M+Na-2H]- 221.08087 151.1
[M]+ 200.10565 140.4
[M]- 200.10675 140.4
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