CID 135537756

100757-14-0

Structural Information

Molecular Formula
C18H15ClN6O6
SMILES
CN(C)CN1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H15ClN6O6/c1-22(2)9-23-15-4-3-11(19)7-14(15)16(18(23)27)20-21-17(26)10-5-12(24(28)29)8-13(6-10)25(30)31/h3-8,27H,9H2,1-2H3
InChIKey
NPBVCJFGUQRJPV-UHFFFAOYSA-N
Compound name
N-[5-chloro-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.07416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.08144 201.6
[M+Na]+ 469.06338 206.0
[M-H]- 445.06688 210.5
[M+NH4]+ 464.10798 210.4
[M+K]+ 485.03732 195.7
[M+H-H2O]+ 429.07142 201.1
[M+HCOO]- 491.07236 225.1
[M+CH3COO]- 505.08801 228.9
[M+Na-2H]- 467.04883 208.7
[M]+ 446.07361 205.3
[M]- 446.07471 205.3
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.