CID 3055507

72548-95-9

Structural Information

Molecular Formula
C17H15ClN4O2S
SMILES
COC1=CC=CC=C1NC(=S)NNC(=O)C2=CC3=C(N2)C=CC=C3Cl
InChI
InChI=1S/C17H15ClN4O2S/c1-24-15-8-3-2-6-13(15)20-17(25)22-21-16(23)14-9-10-11(18)5-4-7-12(10)19-14/h2-9,19H,1H3,(H,21,23)(H2,20,22,25)
InChIKey
NNTFXJAPBNIARY-UHFFFAOYSA-N
Compound name
1-[(4-chloro-1H-indole-2-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.06042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06770 183.0
[M+Na]+ 397.04964 191.2
[M-H]- 373.05314 188.9
[M+NH4]+ 392.09424 196.8
[M+K]+ 413.02358 184.0
[M+H-H2O]+ 357.05768 176.2
[M+HCOO]- 419.05862 197.9
[M+CH3COO]- 433.07427 193.0
[M+Na-2H]- 395.03509 185.8
[M]+ 374.05987 186.8
[M]- 374.06097 186.8
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.