CID 9863361

Kc-399

Structural Information

Molecular Formula
C15H13F2N3O3S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=CC(O2)(CF)CF)C(=S)NCCC#N
InChI
InChI=1S/C15H13F2N3O3S/c16-8-15(9-17)7-12(14(24)19-5-1-4-18)11-6-10(20(21)22)2-3-13(11)23-15/h2-3,6-7H,1,5,8-9H2,(H,19,24)
InChIKey
LKUDLWNQCZSCQW-UHFFFAOYSA-N
Compound name
N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

353.06458 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07186 179.8
[M+Na]+ 376.05380 188.2
[M-H]- 352.05730 181.2
[M+NH4]+ 371.09840 192.1
[M+K]+ 392.02774 179.4
[M+H-H2O]+ 336.06184 169.3
[M+HCOO]- 398.06278 190.8
[M+CH3COO]- 412.07843 217.4
[M+Na-2H]- 374.03925 183.6
[M]+ 353.06403 173.7
[M]- 353.06513 173.7
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