CID 10011893

Abrucomstat

Structural Information

Molecular Formula
C3H7NO4
SMILES
C(CO)CO[N+](=O)[O-]
InChI
InChI=1S/C3H7NO4/c5-2-1-3-8-4(6)7/h5H,1-3H2
InChIKey
PTMLFFXFTRSBJW-UHFFFAOYSA-N
Compound name
3-hydroxypropyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

587
Patents

121.037506 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.04478 120.2
[M+Na]+ 144.02672 127.4
[M-H]- 120.03023 119.5
[M+NH4]+ 139.07133 141.1
[M+K]+ 160.00066 124.0
[M+H-H2O]+ 104.03477 120.5
[M+HCOO]- 166.03571 145.3
[M+CH3COO]- 180.05136 160.4
[M+Na-2H]- 142.01217 129.1
[M]+ 121.03696 120.2
[M]- 121.03805 120.2
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