CID 391562

Nsc690966

Structural Information

Molecular Formula
C14H14N4
SMILES
CC1=C(C2=C(N=CN=C2N1)N)CC3=CC=CC=C3
InChI
InChI=1S/C14H14N4/c1-9-11(7-10-5-3-2-4-6-10)12-13(15)16-8-17-14(12)18-9/h2-6,8H,7H2,1H3,(H3,15,16,17,18)
InChIKey
LBJXTZKSBQTXDS-UHFFFAOYSA-N
Compound name
5-benzyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12184 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12912 153.8
[M+Na]+ 261.11106 164.5
[M-H]- 237.11456 156.8
[M+NH4]+ 256.15566 169.4
[M+K]+ 277.08500 157.8
[M+H-H2O]+ 221.11910 144.9
[M+HCOO]- 283.12004 175.2
[M+CH3COO]- 297.13569 165.8
[M+Na-2H]- 259.09651 160.1
[M]+ 238.12129 153.2
[M]- 238.12239 153.2
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.