CID 467890

Tcmdc-137957

Structural Information

Molecular Formula
C12H13N5
SMILES
CC1=CC2=C(N1C)C=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C12H13N5/c1-6-5-7-9(17(6)2)4-3-8-10(7)11(13)16-12(14)15-8/h3-5H,1-2H3,(H4,13,14,15,16)
InChIKey
OMVPHMJBQKVOIA-UHFFFAOYSA-N
Compound name
7,8-dimethylpyrrolo[3,2-f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

227.1171 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.12438 151.5
[M+Na]+ 250.10632 164.5
[M-H]- 226.10982 154.0
[M+NH4]+ 245.15092 169.7
[M+K]+ 266.08026 158.9
[M+H-H2O]+ 210.11436 143.7
[M+HCOO]- 272.11530 173.8
[M+CH3COO]- 286.13095 164.6
[M+Na-2H]- 248.09177 157.9
[M]+ 227.11655 152.6
[M]- 227.11765 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.