CID 45123407

912669-58-0

Structural Information

Molecular Formula

C₃H₃ClN₂OS

SMILES

C(C1=NN=C(S1)Cl)O

InChI

InChI=1S/C3H3ClN2OS/c4-3-6-5-2(1-7)8-3/h7H,1H2

InChIKey

KSOMHENBFNSUCP-UHFFFAOYSA-N

Compound name

(5-chloro-1,3,4-thiadiazol-2-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 149.96545 Da
Monoisotopic Mass: 0.5
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]+	150.97273	123.2
[M+Na]+	172.95467	134.6
[M-H]-	148.95817	123.8
[M+NH4]+	167.99927	144.6
[M+K]+	188.92861	131.4
[M+H-H2O]+	132.96271	118.2
[M+HCOO]-	194.96365	136.7
[M+CH3COO]-	208.97930	167.0
[M+Na-2H]-	170.94012	126.6
[M]+	149.96490	126.3
[M]-	149.96600	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe