CID 167559

16687-42-6

Structural Information

Molecular Formula
CH3NOS
SMILES
C(=O)(N)S
InChI
InChI=1S/CH3NOS/c2-1(3)4/h(H3,2,3,4)
InChIKey
GNVMUORYQLCPJZ-UHFFFAOYSA-N
Compound name
carbamothioic S-acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4830
References

72920
Patents

76.99354 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 78.000816 109.2
[M+Na]+ 99.982758 117.6
[M-H]- 75.986264 109.9
[M+NH4]+ 95.027363 133.2
[M+K]+ 115.95670 117.3
[M+H-H2O]+ 59.990800 104.9
[M+HCOO]- 121.99174 128.7
[M+CH3COO]- 136.00739 161.8
[M+Na-2H]- 97.968206 113.1
[M]+ 76.992991 108.8
[M]- 76.994089 108.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe