CID 4517428

3-nitro-1-azulenyl thiocyanate

Structural Information

Molecular Formula

C₁₁H₆N₂O₂S

SMILES

C1=CC=C2C(=C(C=C2[N+](=O)[O-])SC#N)C=C1

InChI

InChI=1S/C11H6N2O2S/c12-7-16-11-6-10(13(14)15)8-4-2-1-3-5-9(8)11/h1-6H

InChIKey

YPYXEKNGAIHKJC-UHFFFAOYSA-N

Compound name

(3-nitroazulen-1-yl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 230.015 Da
Monoisotopic Mass: 3.3
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]+	231.02228	163.2
[M+Na]+	253.00422	172.6
[M-H]-	229.00772	169.0
[M+NH4]+	248.04882	180.5
[M+K]+	268.97816	168.5
[M+H-H2O]+	213.01226	155.7
[M+HCOO]-	275.01320	180.1
[M+CH3COO]-	289.02885	196.4
[M+Na-2H]-	250.98967	166.3
[M]+	230.01445	157.8
[M]-	230.01555	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe