CID 5359646

Rolodine

Structural Information

Molecular Formula
C14H14N4
SMILES
CC1=NC2=C(C=CN2)C(=N1)NCC3=CC=CC=C3
InChI
InChI=1S/C14H14N4/c1-10-17-13-12(7-8-15-13)14(18-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,15,16,17,18)
InChIKey
HPZHFGBKCGWNGN-UHFFFAOYSA-N
Compound name
N-benzyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

526
Patents

238.12184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.129116 152.3
[M+Na]+ 261.111058 162.1
[M-H]- 237.114564 155.4
[M+NH4]+ 256.155663 167.9
[M+K]+ 277.084998 155.7
[M+H-H2O]+ 221.119100 143.1
[M+HCOO]- 283.120041 174.4
[M+CH3COO]- 297.135691 164.3
[M+Na-2H]- 259.096506 160.5
[M]+ 238.12129142 152.3
[M]- 238.12238858 152.3
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