CID 18766058

372198-70-4

Structural Information

Molecular Formula
C8H9N3O2S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)N
InChI
InChI=1S/C8H9N3O2S/c1-5-2-3-6(11(12)13)4-7(5)10-8(9)14/h2-4H,1H3,(H3,9,10,14)
InChIKey
BOZLXCILDJZHSR-UHFFFAOYSA-N
Compound name
(2-methyl-5-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

211.04155 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.04883 139.8
[M+Na]+ 234.03077 146.2
[M-H]- 210.03427 143.3
[M+NH4]+ 229.07537 157.3
[M+K]+ 250.00471 138.7
[M+H-H2O]+ 194.03881 137.8
[M+HCOO]- 256.03975 160.6
[M+CH3COO]- 270.05540 183.5
[M+Na-2H]- 232.01622 143.8
[M]+ 211.04100 136.5
[M]- 211.04210 136.5
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

patents stripe