CID 120010

28692-27-5

Structural Information

Molecular Formula
C9H9N3O
SMILES
COC1=CC2=C(C=C1)C(=NC2=N)N
InChI
InChI=1S/C9H9N3O/c1-13-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3,(H3,10,11,12)
InChIKey
ULNBACHCVNVEHG-UHFFFAOYSA-N
Compound name
3-imino-5-methoxyisoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

175.07455 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.081826 133.6
[M+Na]+ 198.063768 143.8
[M-H]- 174.067274 137.5
[M+NH4]+ 193.108373 155.2
[M+K]+ 214.037708 140.6
[M+H-H2O]+ 158.071810 127.4
[M+HCOO]- 220.072751 159.5
[M+CH3COO]- 234.088401 185.1
[M+Na-2H]- 196.049216 140.4
[M]+ 175.07400142 133.2
[M]- 175.07509858 133.2
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