CID 6077254

Nsc642063

Structural Information

Molecular Formula
C20H15N9O5S
SMILES
C1=CC=C(C(=C1)NC(=O)/C(=N\N=C(N)N)/C(C#N)C2=NC(=CS2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H15N9O5S/c21-9-13(19-25-15(10-35-19)11-5-7-12(8-6-11)28(31)32)17(26-27-20(22)23)18(30)24-14-3-1-2-4-16(14)29(33)34/h1-8,10,13H,(H,24,30)(H4,22,23,27)/b26-17-
InChIKey
GKOLUDYOAONKID-ONUIUJJFSA-N
Compound name
(2Z)-3-cyano-2-(diaminomethylidenehydrazinylidene)-N-(2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.09167 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.09895 224.5
[M+Na]+ 516.08089 223.7
[M-H]- 492.08439 229.9
[M+NH4]+ 511.12549 226.0
[M+K]+ 532.05483 213.2
[M+H-H2O]+ 476.08893 213.6
[M+HCOO]- 538.08987 240.2
[M+CH3COO]- 552.10552 242.6
[M+Na-2H]- 514.06634 226.1
[M]+ 493.09112 212.0
[M]- 493.09222 212.0
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.