CID 86576623

1-amino-3-[(e)-[1-[(4-cyanophenyl)methyl]indol-3-yl]methyleneamino]thiourea

Structural Information

Molecular Formula
C18H16N6S
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)C#N)/C=N/NC(=S)NN
InChI
InChI=1S/C18H16N6S/c19-9-13-5-7-14(8-6-13)11-24-12-15(10-21-23-18(25)22-20)16-3-1-2-4-17(16)24/h1-8,10,12H,11,20H2,(H2,22,23,25)/b21-10+
InChIKey
RGGVILREYQBVGM-UFFVCSGVSA-N
Compound name
1-amino-3-[(E)-[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

348.11572 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12300 191.6
[M+Na]+ 371.10494 201.4
[M-H]- 347.10844 197.2
[M+NH4]+ 366.14954 204.3
[M+K]+ 387.07888 193.6
[M+H-H2O]+ 331.11298 176.0
[M+HCOO]- 393.11392 209.7
[M+CH3COO]- 407.12957 199.9
[M+Na-2H]- 369.09039 193.6
[M]+ 348.11517 187.3
[M]- 348.11627 187.3
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

No patent data available for this compound.