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]+ 164.08183 136.3
[M+Na]+ 186.06377 146.7
[M-H]- 162.06727 139.4
[M+NH4]+ 181.10837 154.3
[M+K]+ 202.03771 144.5
[M+H-H2O]+ 146.07181 124.1
[M+HCOO]- 208.07275 158.1
[M+CH3COO]- 222.08840 195.7
[M+Na-2H]- 184.04922 140.6
[M]+ 163.07400 129.8
[M]- 163.07510 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