CID 158977

Einecs 274-136-6

Structural Information

Molecular Formula
C19H16ClN5O6
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])[N+](=O)[O-])NCC(CO)O
InChI
InChI=1S/C19H16ClN5O6/c20-15-7-11(24(28)29)8-18(25(30)31)19(15)23-22-17-6-5-16(21-9-12(27)10-26)13-3-1-2-4-14(13)17/h1-8,12,21,26-27H,9-10H2
InChIKey
XDBOSNLBUUIWCY-UHFFFAOYSA-N
Compound name
3-[[4-[(2-chloro-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

445.07892 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08620 196.7
[M+Na]+ 468.06814 198.7
[M-H]- 444.07164 202.9
[M+NH4]+ 463.11274 203.6
[M+K]+ 484.04208 187.1
[M+H-H2O]+ 428.07618 196.3
[M+HCOO]- 490.07712 217.3
[M+CH3COO]- 504.09277 224.9
[M+Na-2H]- 466.05359 204.8
[M]+ 445.07837 196.6
[M]- 445.07947 196.6
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.