CID 19758601

4-isocyanatobutanoic acid

Structural Information

Molecular Formula
C5H7NO3
SMILES
C(CC(=O)O)CN=C=O
InChI
InChI=1S/C5H7NO3/c7-4-6-3-1-2-5(8)9/h1-3H2,(H,8,9)
InChIKey
XTRKEAGRGSMYRL-UHFFFAOYSA-N
Compound name
4-isocyanatobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

129.04259 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.049866 123.0
[M+Na]+ 152.031808 130.4
[M-H]- 128.035314 123.6
[M+NH4]+ 147.076413 144.7
[M+K]+ 168.005748 130.5
[M+H-H2O]+ 112.039850 118.2
[M+HCOO]- 174.040791 148.5
[M+CH3COO]- 188.056441 172.3
[M+Na-2H]- 150.017256 129.7
[M]+ 129.04204142 124.6
[M]- 129.04313858 124.6
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