CID 83683

C.i. disperse blue 35

Structural Information

Molecular Formula
C20H14N2O5
SMILES
C1=CC(=CC=C1C2=CC(=C3C(=C2N)C(=O)C4=C(C=CC(=C4C3=O)N)O)O)O
InChI
InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2
InChIKey
OXLITIGRBOEDEZ-UHFFFAOYSA-N
Compound name
1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

677
Patents

362.09027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09755 183.2
[M+Na]+ 385.07949 193.4
[M-H]- 361.08299 188.5
[M+NH4]+ 380.12409 195.3
[M+K]+ 401.05343 187.7
[M+H-H2O]+ 345.08753 175.3
[M+HCOO]- 407.08847 200.4
[M+CH3COO]- 421.10412 193.0
[M+Na-2H]- 383.06494 185.0
[M]+ 362.08972 181.4
[M]- 362.09082 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe