CID 10975618

4-isothiocyanatobutanoic acid

Structural Information

Molecular Formula
C5H7NO2S
SMILES
C(CC(=O)O)CN=C=S
InChI
InChI=1S/C5H7NO2S/c7-5(8)2-1-3-6-4-9/h1-3H2,(H,7,8)
InChIKey
RYKZJWRREHJQMQ-UHFFFAOYSA-N
Compound name
4-isothiocyanatobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

145.01974 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 127.8
[M+Na]+ 168.00896 135.1
[M-H]- 144.01246 128.4
[M+NH4]+ 163.05356 149.3
[M+K]+ 183.98290 133.4
[M+H-H2O]+ 128.01700 122.7
[M+HCOO]- 190.01794 147.4
[M+CH3COO]- 204.03359 174.1
[M+Na-2H]- 165.99441 131.0
[M]+ 145.01919 129.9
[M]- 145.02029 129.9
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