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

44
Patents

139.02042 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.02770 124.7
[M+Na]+ 162.00964 135.7
[M-H]- 138.01314 128.1
[M+NH4]+ 157.05424 147.0
[M+K]+ 177.98358 133.6
[M+H-H2O]+ 122.01768 118.1
[M+HCOO]- 184.01862 146.4
[M+CH3COO]- 198.03427 174.7
[M+Na-2H]- 159.99509 129.0
[M]+ 139.01987 127.3
[M]- 139.02097 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