CID 136169683

1-[(z)-[2-oxo-5-(trifluoromethoxy)indolin-3-ylidene]amino]-3-phenyl-thiourea

Structural Information

Molecular Formula
C16H11F3N4O2S
SMILES
C1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)O
InChI
InChI=1S/C16H11F3N4O2S/c17-16(18,19)25-10-6-7-12-11(8-10)13(14(24)21-12)22-23-15(26)20-9-4-2-1-3-5-9/h1-8,21,24H,(H,20,26)
InChIKey
PYZXLBHWMSIHBR-UHFFFAOYSA-N
Compound name
1-[[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]imino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

380.05548 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06276 179.4
[M+Na]+ 403.04470 188.6
[M-H]- 379.04820 182.8
[M+NH4]+ 398.08930 192.6
[M+K]+ 419.01864 182.3
[M+H-H2O]+ 363.05274 169.0
[M+HCOO]- 425.05368 196.9
[M+CH3COO]- 439.06933 219.3
[M+Na-2H]- 401.03015 183.9
[M]+ 380.05493 179.3
[M]- 380.05603 179.3
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