CID 493746

6-amino-4-(methylamino)-7-[(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C15H13N7O2
SMILES
CNC1=C2C(=C(N(C2=NC=N1)CC3=CC(=CC=C3)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C15H13N7O2/c1-18-14-12-11(6-16)13(17)21(15(12)20-8-19-14)7-9-3-2-4-10(5-9)22(23)24/h2-5,8H,7,17H2,1H3,(H,18,19,20)
InChIKey
ISRSZKBAZAXNDY-UHFFFAOYSA-N
Compound name
6-amino-4-(methylamino)-7-[(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11307 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12035 177.4
[M+Na]+ 346.10229 186.9
[M-H]- 322.10579 179.3
[M+NH4]+ 341.14689 186.7
[M+K]+ 362.07623 177.0
[M+H-H2O]+ 306.11033 164.3
[M+HCOO]- 368.11127 196.6
[M+CH3COO]- 382.12692 217.5
[M+Na-2H]- 344.08774 183.2
[M]+ 323.11252 171.1
[M]- 323.11362 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.