CID 3526612

90421-78-6

Structural Information

Molecular Formula

C₆H₅N₅O₃

SMILES

C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NN

InChI

InChI=1S/C6H5N5O3/c7-8-3-1-2-4(11(12)13)6-5(3)9-14-10-6/h1-2,8H,7H2

InChIKey

DMZATVKONWVLBE-UHFFFAOYSA-N

Compound name

(4-nitro-2,1,3-benzoxadiazol-7-yl)hydrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 85
Patents: 195.03925 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	196.04653	130.8
[M+Na]+	218.02847	140.2
[M-H]-	194.03197	134.4
[M+NH4]+	213.07307	147.5
[M+K]+	234.00241	135.0
[M+H-H2O]+	178.03651	127.9
[M+HCOO]-	240.03745	157.6
[M+CH3COO]-	254.05310	179.6
[M+Na-2H]-	216.01392	143.6
[M]+	195.03870	130.6
[M]-	195.03980	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe