CID 9844020

Sheta2

Structural Information

Molecular Formula
C20H23N3O2S2
SMILES
CC1(CC(SC2=C1C=C(C=C2)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])(C)C)C
InChI
InChI=1S/C20H23N3O2S2/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)22-18(26)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,26)
InChIKey
FWWKIYPMUZVMQG-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

27
Patents

401.12317 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13045 182.3
[M+Na]+ 424.11239 186.2
[M-H]- 400.11589 187.3
[M+NH4]+ 419.15699 196.7
[M+K]+ 440.08633 175.9
[M+H-H2O]+ 384.12043 179.4
[M+HCOO]- 446.12137 192.1
[M+CH3COO]- 460.13702 219.3
[M+Na-2H]- 422.09784 188.4
[M]+ 401.12262 180.1
[M]- 401.12372 180.1
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