CID 379540

Chloro-methoxy-tetrangulol

Structural Information

Molecular Formula
C20H13ClO4
SMILES
COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CCl)O
InChI
InChI=1S/C20H13ClO4/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,22H,9H2,1H3
InChIKey
AQHNYGYYHAXGLC-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-hydroxy-8-methoxybenzo[a]anthracene-7,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.05023 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05751 176.8
[M+Na]+ 375.03945 189.0
[M-H]- 351.04295 182.6
[M+NH4]+ 370.08405 193.8
[M+K]+ 391.01339 182.3
[M+H-H2O]+ 335.04749 170.0
[M+HCOO]- 397.04843 190.2
[M+CH3COO]- 411.06408 188.5
[M+Na-2H]- 373.02490 181.8
[M]+ 352.04968 182.8
[M]- 352.05078 182.8
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.