CID 3750472

2-({7-[(3-hydroxyphenyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)-5-nitrophenol

Structural Information

Molecular Formula
C18H12N6O7
SMILES
C1=CC(=CC(=C1)O)NC2=CC(=C(C3=NON=C23)[N+](=O)[O-])NC4=C(C=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C18H12N6O7/c25-11-3-1-2-9(6-11)19-13-8-14(18(24(29)30)17-16(13)21-31-22-17)20-12-5-4-10(23(27)28)7-15(12)26/h1-8,19-20,25-26H
InChIKey
HFBWRVRWOWDQHQ-UHFFFAOYSA-N
Compound name
2-[[7-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-5-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

424.07675 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08403 186.6
[M+Na]+ 447.06597 190.2
[M-H]- 423.06947 194.2
[M+NH4]+ 442.11057 190.2
[M+K]+ 463.03991 178.8
[M+H-H2O]+ 407.07401 184.1
[M+HCOO]- 469.07495 208.6
[M+CH3COO]- 483.09060 215.3
[M+Na-2H]- 445.05142 198.8
[M]+ 424.07620 184.6
[M]- 424.07730 184.6
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