CID 3055506

72548-94-8

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC3=C(N2)C=CC=C3Cl
InChI
InChI=1S/C16H13ClN4OS/c17-12-7-4-8-13-11(12)9-14(19-13)15(22)20-21-16(23)18-10-5-2-1-3-6-10/h1-9,19H,(H,20,22)(H2,18,21,23)
InChIKey
KWEPBWSGBDJKRP-UHFFFAOYSA-N
Compound name
1-[(4-chloro-1H-indole-2-carbonyl)amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.04987 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 175.1
[M+Na]+ 367.03909 183.3
[M-H]- 343.04259 180.8
[M+NH4]+ 362.08369 190.0
[M+K]+ 383.01303 175.5
[M+H-H2O]+ 327.04713 168.4
[M+HCOO]- 389.04807 190.2
[M+CH3COO]- 403.06372 185.4
[M+Na-2H]- 365.02454 178.8
[M]+ 344.04932 176.8
[M]- 344.05042 176.8
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.