CID 112237

Einecs 273-862-0

Structural Information

Molecular Formula
C17H16N2O4
SMILES
CC(C)NC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)N
InChI
InChI=1S/C17H16N2O4/c1-7(2)19-9-4-6-11(21)15-13(9)17(23)14-10(20)5-3-8(18)12(14)16(15)22/h3-7,19-21H,18H2,1-2H3
InChIKey
DAHSRRGMYJJGTF-UHFFFAOYSA-N
Compound name
1-amino-4,8-dihydroxy-5-(propan-2-ylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

312.111 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11828 169.5
[M+Na]+ 335.10022 178.5
[M-H]- 311.10372 172.7
[M+NH4]+ 330.14482 184.7
[M+K]+ 351.07416 174.1
[M+H-H2O]+ 295.10826 163.0
[M+HCOO]- 357.10920 187.6
[M+CH3COO]- 371.12485 213.0
[M+Na-2H]- 333.08567 171.9
[M]+ 312.11045 168.9
[M]- 312.11155 168.9
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