CID 60880

144301-94-0

Structural Information

Molecular Formula
C20H18ClN5O2
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N=C(NC#N)NC3=CC=C(C=C3)Cl)O)C
InChI
InChI=1S/C20H18ClN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26-19(24-11-23)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25,26)/t17-,18+/m1/s1
InChIKey
VLICJSLDCJXZBG-MSOLQXFVSA-N
Compound name
1-(4-chlorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

30
Patents

395.1149 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.12218 208.6
[M+Na]+ 418.10412 216.9
[M+NH4]+ 413.14872 209.3
[M+K]+ 434.07806 204.2
[M-H]- 394.10762 201.6
[M+Na-2H]- 416.08957 207.4
[M]+ 395.11435 206.8
[M]- 395.11545 206.8
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