CID 62481

Isothiocyanic acid

Structural Information

Molecular Formula

SMILES

C(=N)=S

InChI

InChI=1S/CHNS/c2-1-3/h2H

InChIKey

GRHBQAYDJPGGLF-UHFFFAOYSA-N

Compound name

isothiocyanic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 490
References: 36870
Patents: 58.98297 Da
Monoisotopic Mass: 1.6
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]+	59.990246	103.6
[M+Na]+	81.972188	112.7
[M-H]-	57.975694	105.0
[M+NH4]+	77.016793	128.7
[M+K]+	97.946128	111.5
[M+H-H2O]+	41.980230	99.7
[M+HCOO]-	103.98117	124.7
[M+CH3COO]-	117.99682	158.8
[M+Na-2H]-	79.957636	109.8
[M]+	58.982421	102.8
[M]-	58.983519	102.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.