CID 135409078

Nsc657592

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
CCCCNC(=S)/N=C/C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C15H16N2O3S/c1-2-3-8-16-15(21)17-9-11-13(18)10-6-4-5-7-12(10)20-14(11)19/h4-7,9,18H,2-3,8H2,1H3,(H,16,21)/b17-9+
InChIKey
XODVYTUHFYMRPW-RQZCQDPDSA-N
Compound name
(3E)-1-butyl-3-[(4-hydroxy-2-oxochromen-3-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.08817 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 168.3
[M+Na]+ 327.07739 176.1
[M-H]- 303.08089 173.5
[M+NH4]+ 322.12199 183.3
[M+K]+ 343.05133 172.2
[M+H-H2O]+ 287.08543 161.0
[M+HCOO]- 349.08637 186.7
[M+CH3COO]- 363.10202 206.9
[M+Na-2H]- 325.06284 172.4
[M]+ 304.08762 172.8
[M]- 304.08872 172.8
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.