CID 15031

Nitralamine hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O₂S

SMILES

C1=CC=C(C(=C1)C(C[N+](=O)[O-])SCCN)Cl

InChI

InChI=1S/C10H13ClN2O2S/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12/h1-4,10H,5-7,12H2

InChIKey

OQTNUAMHNGNKJC-UHFFFAOYSA-N

Compound name

2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 509
Patents: 260.03864 Da
Monoisotopic Mass: 1.9
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]+	261.045916	154.0
[M+Na]+	283.027858	159.5
[M-H]-	259.031364	156.6
[M+NH4]+	278.072463	170.4
[M+K]+	299.001798	150.8
[M+H-H2O]+	243.035900	153.0
[M+HCOO]-	305.036841	168.6
[M+CH3COO]-	319.052491	189.2
[M+Na-2H]-	281.013306	156.4
[M]+	260.03809142	154.6
[M]-	260.03918858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe