CID 493736

Schembl7697670

Structural Information

Molecular Formula
C14H12N6O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CN2C=C(C3=C(N=CN=C32)N)C(=O)N
InChI
InChI=1S/C14H12N6O3/c15-12-11-10(13(16)21)6-19(14(11)18-7-17-12)5-8-2-1-3-9(4-8)20(22)23/h1-4,6-7H,5H2,(H2,16,21)(H2,15,17,18)
InChIKey
PHCHHPYKDFLJPW-UHFFFAOYSA-N
Compound name
4-amino-7-[(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.09708 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10436 165.3
[M+Na]+ 335.08630 173.4
[M-H]- 311.08980 169.8
[M+NH4]+ 330.13090 176.6
[M+K]+ 351.06024 164.6
[M+H-H2O]+ 295.09434 160.1
[M+HCOO]- 357.09528 188.7
[M+CH3COO]- 371.11093 204.1
[M+Na-2H]- 333.07175 172.8
[M]+ 312.09653 163.6
[M]- 312.09763 163.6
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

patents stripe