CID 7017563

4-isothiocyanato-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C5H5N3S
SMILES
CN1C=C(C=N1)N=C=S
InChI
InChI=1S/C5H5N3S/c1-8-3-5(2-7-8)6-4-9/h2-3H,1H3
InChIKey
MTXQEKCAXHBISK-UHFFFAOYSA-N
Compound name
4-isothiocyanato-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

139.02042 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.027696 124.7
[M+Na]+ 162.009638 135.7
[M-H]- 138.013144 128.1
[M+NH4]+ 157.054243 147.0
[M+K]+ 177.983578 133.6
[M+H-H2O]+ 122.017680 118.1
[M+HCOO]- 184.018621 146.4
[M+CH3COO]- 198.034271 174.7
[M+Na-2H]- 159.995086 129.0
[M]+ 139.01987142 127.3
[M]- 139.02096858 127.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe