CID 6481728

2-(1-nitroacridin-9-yl)isothiourea

Structural Information

Molecular Formula
C14H10N4O2S
SMILES
C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])SC(=N)N
InChI
InChI=1S/C14H10N4O2S/c15-14(16)21-13-8-4-1-2-5-9(8)17-10-6-3-7-11(12(10)13)18(19)20/h1-7H,(H3,15,16)
InChIKey
HTMXKOUUGMKUHY-UHFFFAOYSA-N
Compound name
(1-nitroacridin-9-yl) carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.05246 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05974 156.7
[M+Na]+ 321.04168 164.4
[M-H]- 297.04518 160.6
[M+NH4]+ 316.08628 171.3
[M+K]+ 337.01562 154.6
[M+H-H2O]+ 281.04972 153.4
[M+HCOO]- 343.05066 175.5
[M+CH3COO]- 357.06631 200.8
[M+Na-2H]- 319.02713 166.3
[M]+ 298.05191 155.8
[M]- 298.05301 155.8
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

No patent data available for this compound.