CID 57612

100037-08-9

Structural Information

Molecular Formula
C19H17N5O5
SMILES
C1CN=C(N1)NC2=CC=C(C=C2)C(=O)CCN3C4=C(C=C(C=C4)[N+](=O)[O-])OC3=O
InChI
InChI=1S/C19H17N5O5/c25-16(12-1-3-13(4-2-12)22-18-20-8-9-21-18)7-10-23-15-6-5-14(24(27)28)11-17(15)29-19(23)26/h1-6,11H,7-10H2,(H2,20,21,22)
InChIKey
MPTBHTPJSDUCJJ-UHFFFAOYSA-N
Compound name
3-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-oxopropyl]-6-nitro-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.12296 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13024 186.7
[M+Na]+ 418.11218 192.4
[M-H]- 394.11568 194.4
[M+NH4]+ 413.15678 194.3
[M+K]+ 434.08612 184.3
[M+H-H2O]+ 378.12022 181.2
[M+HCOO]- 440.12116 207.1
[M+CH3COO]- 454.13681 212.6
[M+Na-2H]- 416.09763 191.8
[M]+ 395.12241 186.7
[M]- 395.12351 186.7
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

No patent data available for this compound.