CID 57608

100037-06-7

Structural Information

Molecular Formula
C20H20N4O3
SMILES
CC1=CC2=C(C=C1)N(C(=O)O2)CCC(=O)C3=CC=C(C=C3)NC4=NCCN4
InChI
InChI=1S/C20H20N4O3/c1-13-2-7-16-18(12-13)27-20(26)24(16)11-8-17(25)14-3-5-15(6-4-14)23-19-21-9-10-22-19/h2-7,12H,8-11H2,1H3,(H2,21,22,23)
InChIKey
LXTXVZWEVQYZDI-UHFFFAOYSA-N
Compound name
3-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-oxopropyl]-6-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.15353 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16081 184.7
[M+Na]+ 387.14275 193.2
[M-H]- 363.14625 192.2
[M+NH4]+ 382.18735 195.2
[M+K]+ 403.11669 188.1
[M+H-H2O]+ 347.15079 175.2
[M+HCOO]- 409.15173 204.2
[M+CH3COO]- 423.16738 194.9
[M+Na-2H]- 385.12820 185.8
[M]+ 364.15298 187.1
[M]- 364.15408 187.1
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.