CID 45122422

3,4-diamino-5-methoxybenzonitrile

Structural Information

Molecular Formula
C8H9N3O
SMILES
COC1=CC(=CC(=C1N)N)C#N
InChI
InChI=1S/C8H9N3O/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-3H,10-11H2,1H3
InChIKey
VIHPYUJKPGNDQZ-UHFFFAOYSA-N
Compound name
3,4-diamino-5-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

163.07455 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.081826 136.3
[M+Na]+ 186.063768 146.7
[M-H]- 162.067274 139.4
[M+NH4]+ 181.108373 154.3
[M+K]+ 202.037708 144.5
[M+H-H2O]+ 146.071810 124.1
[M+HCOO]- 208.072751 158.1
[M+CH3COO]- 222.088401 195.7
[M+Na-2H]- 184.049216 140.6
[M]+ 163.07400142 129.8
[M]- 163.07509858 129.8
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