CID 493723

Schembl7695942

Structural Information

Molecular Formula
C14H11N7O2
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)N)[N+](=O)[O-]
InChI
InChI=1S/C14H11N7O2/c15-5-10-11-12(16)18-7-19-14(11)20(13(10)17)6-8-1-3-9(4-2-8)21(22)23/h1-4,7H,6,17H2,(H2,16,18,19)
InChIKey
DCZOPWZPYBNTCS-UHFFFAOYSA-N
Compound name
4,6-diamino-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

309.0974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10468 174.0
[M+Na]+ 332.08662 183.9
[M-H]- 308.09012 175.7
[M+NH4]+ 327.13122 183.6
[M+K]+ 348.06056 174.0
[M+H-H2O]+ 292.09466 161.2
[M+HCOO]- 354.09560 193.0
[M+CH3COO]- 368.11125 214.3
[M+Na-2H]- 330.07207 179.3
[M]+ 309.09685 166.6
[M]- 309.09795 166.6
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