CID 3046100

S-(3-(5-nitro-o-tolyl)-4(3h)-oxoquinazolin-2-ylmethyl)thiouronium bromide

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N2C(=NC3=CC=CC=C3C2=O)CSC(=N)N
InChI
InChI=1S/C17H15N5O3S/c1-10-6-7-11(22(24)25)8-14(10)21-15(9-26-17(18)19)20-13-5-3-2-4-12(13)16(21)23/h2-8H,9H2,1H3,(H3,18,19)
InChIKey
GSHVEDOSQSEGOD-UHFFFAOYSA-N
Compound name
[3-(2-methyl-5-nitrophenyl)-4-oxoquinazolin-2-yl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.08957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 180.1
[M+Na]+ 392.07879 187.1
[M-H]- 368.08229 185.0
[M+NH4]+ 387.12339 189.3
[M+K]+ 408.05273 176.3
[M+H-H2O]+ 352.08683 174.9
[M+HCOO]- 414.08777 197.0
[M+CH3COO]- 428.10342 214.8
[M+Na-2H]- 390.06424 185.6
[M]+ 369.08902 179.0
[M]- 369.09012 179.0
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.