CID 6481668

Schembl1476878

Structural Information

Molecular Formula
C24H18F2N6O3
SMILES
C1[C@@H]2[C@@H]([C@@H]2NC(=O)NC3=NC=C(C=C3)OC4=CC=C(C=C4)N5C=NC=N5)C6=C(C=CC(=C6O1)F)F
InChI
InChI=1S/C24H18F2N6O3/c25-17-6-7-18(26)23-21(17)20-16(10-34-23)22(20)31-24(33)30-19-8-5-15(9-28-19)35-14-3-1-13(2-4-14)32-12-27-11-29-32/h1-9,11-12,16,20,22H,10H2,(H2,28,30,31,33)/t16-,20-,22-/m1/s1
InChIKey
SZNGTXICNFZNPI-BSLALVQMSA-N
Compound name
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-[5-[4-(1,2,4-triazol-1-yl)phenoxy]pyridin-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

476.14084 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.14812 212.3
[M+Na]+ 499.13006 222.2
[M-H]- 475.13356 220.0
[M+NH4]+ 494.17466 211.6
[M+K]+ 515.10400 213.9
[M+H-H2O]+ 459.13810 199.0
[M+HCOO]- 521.13904 226.7
[M+CH3COO]- 535.15469 218.7
[M+Na-2H]- 497.11551 214.2
[M]+ 476.14029 214.2
[M]- 476.14139 214.2
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