CID 135468833

Nsc690965

Structural Information

Molecular Formula
C14H15N5
SMILES
CC1=C(C2=C(N1)N=CN(C2=N)N)CC3=CC=CC=C3
InChI
InChI=1S/C14H15N5/c1-9-11(7-10-5-3-2-4-6-10)12-13(15)19(16)8-17-14(12)18-9/h2-6,8,15,18H,7,16H2,1H3
InChIKey
BZRHCLLYLRMCDK-UHFFFAOYSA-N
Compound name
5-benzyl-4-imino-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.13275 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.14003 157.3
[M+Na]+ 276.12197 168.3
[M-H]- 252.12547 160.8
[M+NH4]+ 271.16657 172.3
[M+K]+ 292.09591 161.0
[M+H-H2O]+ 236.13001 148.5
[M+HCOO]- 298.13095 179.9
[M+CH3COO]- 312.14660 169.2
[M+Na-2H]- 274.10742 163.5
[M]+ 253.13220 155.9
[M]- 253.13330 155.9
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.